Sheta-2 (CAS 361483-66-1): price, suppliers and safety

What is Sheta-2?

Plain description, key identifiers and synonyms

Flexible Heteroarotinoid Sulfur Heteroarotinoid A2 is an orally bioavailable, synthetic flexible heteroarotinoid (Flex-Het), with antineoplastic activity. Upon oral administration, Flex-Het sulfur heteroarotinoid A2 (SHetA2) binds to the three related heat shock protein A (HSPA) chaperone proteins HSPA5 (78-kDa glucose-regulated protein, Grp78, BiP), HSPA8 (Hsc70) and HSPA9 (mortalin), and disrupts their binding to client proteins. This may induce G1 cell cycle arrest and apoptosis, and inhibit tumor cell growth, migration and invasion. Grp78, hsc70, and mortalin play important roles in ensuring the proper folding, function, and cellular localization of their client proteins, which are important for cell survival, they are mutated in certain cancer types.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name: 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
CAS number: 361483-66-1
Molecular formula: C₂₀H₂₃N₃O₂S₂
UNII: S886C92NJ7
InChIKey: FWWKIYPMUZVMQG-UHFFFAOYSA-N
InChI: InChI=1S/C20H23N3O2S2/c1-19(2)12-20(3,4)27-17-10-7-14(11-16(17)19)22-18(26)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,26)
SMILES (canonical and isomeric): CC1(CC(SC2=C1C=C(C=C2)NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-])(C)C)C

Synonyms

SHetA2
N-(3,4-Dihydro-2,2,4,4-tetramethyl-2H-1-benzothiopyran-6-yl)-N'-(4-nitrophenyl)thiourea
Thiourea, N-(3,4-dihydro-2,2,4,4-tetramethyl-2H-1-benzothiopyran-6-yl)-N'-(4-nitrophenyl)-
Flex-Het SHetA2
Flexible Heteroarotinoid Sulfur Heteroarotinoid A2
1-(4-nitrophenyl)-3-(2,2,4,4-tetramethylthiochroman-6-yl)thiourea
1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
Methane-1-thione,2,4,4-tetrathiochroman-6-yl)amino]methane-1-thione
Thiourea,4-dihydro-2,2,4,4-tetramethyl-2H-1-benzothiopyran-6-yl)-N'-(4-nitrophenyl)-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight	401.56 g/molcalc.
Exact mass	401.1232 Dacalc.
LogP (octanol/water)	5.96calc.
Topological polar surface area	67.2 Å²calc.
Hydrogen bond donors	2calc.
Hydrogen bond acceptors	4calc.
Rotatable bonds	3calc.
Heavy atoms	27calc.
Rings	3calc.
Aromatic rings	2calc.
Fraction sp3 carbons	0.35calc.
Formal charge	0calc.
Stereocentres	0calc.
Lipinski rule of five	Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

S=C(Nc1ccccc1)Nc1ccc2c(c1)CCCS2

3 rings, 20 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Sheta-2 suppliers

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Sheta-2 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Industries and functions

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Sheta-2 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024

$26.7B

+15.0% vs 2023, imports $26.3B

2019 to 2024

Top exporters

Ireland26.3%
China15.7%
Singapore10.3%

Top importers

Reported customs values in USD, not prices.Full trade data

The HS code shown for Sheta-2 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Parent and salt forms, stereoisomers, similar structures and isomers

Same formula isomers

Different compounds that share this molecular formula

All isomers

2-[(3,5-Dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one chemical structure, C20H23N3O2S2, CAS 670273-33-3

2-[(3,5-Dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one670273-33-3C₂₀H₂₃N₃O₂S₂

2-(6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylthio)-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone chemical structure, C20H23N3O2S2, CAS 690645-41-1

2-(6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylthio)-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone690645-41-1C₂₀H₂₃N₃O₂S₂

2-(Isopropylthio)-8,8-dimethyl-5-(thiophen-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione chemical structure, C20H23N3O2S2, CAS 627048-68-4

2-(Isopropylthio)-8,8-dimethyl-5-(thiophen-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione627048-68-4C₂₀H₂₃N₃O₂S₂

$5-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-11-methyl-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one chemical structure, C20H23N3O2S2, CAS 315685-64-4$

5-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-11-methyl-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one315685-64-4C₂₀H₂₃N₃O₂S₂

2-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one chemical structure, C20H23N3O2S2, CAS 851409-23-9

2-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one851409-23-9C₂₀H₂₃N₃O₂S₂

N-(2,6-Dimethylphenyl)-2-((3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-yl)sulfanyl)acetamide chemical structure, C20H23N3O2S2, CAS 482660-87-7

N-(2,6-Dimethylphenyl)-2-((3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-yl)sulfanyl)acetamide482660-87-7C₂₀H₂₃N₃O₂S₂

N-(3,4-Dimethylphenyl)-2-[(3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-D]pyrimidin-2-yl)sulfanyl]acetamide chemical structure, C20H23N3O2S2, CAS 618427-81-9

N-(3,4-Dimethylphenyl)-2-[(3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-D]pyrimidin-2-yl)sulfanyl]acetamide618427-81-9C₂₀H₂₃N₃O₂S₂

2-[(3-Ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-D]pyrimidin-2-yl)sulfanyl]-N-(2-ethylphenyl)acetamide chemical structure, C20H23N3O2S2, CAS 585551-77-5

2-[(3-Ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-D]pyrimidin-2-yl)sulfanyl]-N-(2-ethylphenyl)acetamide585551-77-5C₂₀H₂₃N₃O₂S₂

N-(3,5-Dimethylphenyl)-2-((3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-yl)sulfanyl)acetamide chemical structure, C20H23N3O2S2, CAS 585552-00-7

N-(3,5-Dimethylphenyl)-2-((3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-yl)sulfanyl)acetamide585552-00-7C₂₀H₂₃N₃O₂S₂

2-((3-Ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-yl)sulfanyl)-N-(4-ethylphenyl)acetamide chemical structure, C20H23N3O2S2, CAS 618427-74-0

2-((3-Ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-yl)sulfanyl)-N-(4-ethylphenyl)acetamide618427-74-0C₂₀H₂₃N₃O₂S₂

N-(2,5-Dimethylphenyl)-2-((3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-yl)sulfanyl)acetamide chemical structure, C20H23N3O2S2, CAS 577763-65-6

N-(2,5-Dimethylphenyl)-2-((3-ethyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno(2,3-D)pyrimidin-2-yl)sulfanyl)acetamide577763-65-6C₂₀H₂₃N₃O₂S₂

2,4,6-Trimethyl-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]benzenesulfonamide chemical structure, C20H23N3O2S2, CAS 869069-76-1

2,4,6-Trimethyl-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]benzenesulfonamide869069-76-1C₂₀H₂₃N₃O₂S₂

Frequently asked questions

Quick answers about Sheta-2, based on the data on this page

What is Sheta-2?

Flexible Heteroarotinoid Sulfur Heteroarotinoid A2 is an orally bioavailable, synthetic flexible heteroarotinoid (Flex-Het), with antineoplastic activity.

What is the CAS number of Sheta-2?

The CAS registry number of Sheta-2 is 361483-66-1.

What is the molecular formula and weight of Sheta-2?

The molecular formula of Sheta-2 is C20H23N3O2S2 and its molar mass is 401.56 g/mol.

What is Sheta-2 used for?

Known uses and roles of Sheta-2 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Sheta-2 hazardous?

No GHS hazard classification for Sheta-2 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Sheta-2?

Sheta-2 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Sheta-2?

Post a free request on CompoundList and suppliers of Sheta-2 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Sheta-2?

Suppliers quote Sheta-2 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Sheta-2

Sheta-2

Key facts

What is Sheta-2?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Sheta-2 suppliers

Sheta-2 price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Frequently asked questions

What is Sheta-2?

What is the CAS number of Sheta-2?

What is the molecular formula and weight of Sheta-2?

What is Sheta-2 used for?

Is Sheta-2 hazardous?

What is the HS code of Sheta-2?

Where can I buy Sheta-2?

What is the price of Sheta-2?

Guides for buyers

Get quotes for Sheta-2

Key facts

What is Sheta-2?

Identifiers

Synonyms

Physical and chemical properties

Physical and chemical properties

Computed descriptors

Murcko scaffold

Safety and hazards

Sheta-2 suppliers

Sheta-2 price

Uses and applications

Industries and functions

Regulatory status

HS code and trade data

Global trade

Related chemicals

Same formula isomers

Frequently asked questions

What is Sheta-2?

What is the CAS number of Sheta-2?

What is the molecular formula and weight of Sheta-2?

What is Sheta-2 used for?

Is Sheta-2 hazardous?

What is the HS code of Sheta-2?

Where can I buy Sheta-2?

What is the price of Sheta-2?

Guides for buyers

Get quotes for Sheta-2