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Screening compounds

Antituberculosis agent-3

Also known as ethyl 5-acetoxy-6-bromo-2-((carbamimidoylthio)methyl)-1-phenyl-1H-indole-3-carboxylate, 5-Acetoxy-6-bromo-2-carbamimidoylsulfanylmethyl-1-phenyl-1H-indole-3-carboxylic acid ethyl ester, ethyl 5-(acetyloxy)-6-bromo-2-[(carbamimidoylsulfanyl)methyl]-1-phenyl-1H-indole-3-carboxylate

CAS 369606-71-3Formula C21H20BrN3O4SMolar mass 490.38 g/mol
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Antituberculosis agent-3 chemical structure, C21H20BrN3O4S, CAS 369606-71-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
369606-71-3
Formula
C21H20BrN3O4S
Molar mass
490.38 g/mol
HS code
293399
Category
Screening compounds

What is Antituberculosis agent-3?

Plain description, key identifiers and synonyms

Antituberculosis agent-3 is a chemical substance with the molecular formula C21H20BrN3O4S and a molar mass of 490.38 g/mol. Its CAS registry number is 369606-71-3. The IUPAC name is ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
CAS number
369606-71-3
Molecular formula
C21H20BrN3O4S
InChIKey
XEYANNMNRFTJKP-UHFFFAOYSA-N
InChI
InChI=1S/C21H20BrN3O4S/c1-3-28-20(27)19-14-9-18(29-12(2)26)15(22)10-16(14)25(13-7-5-4-6-8-13)17(19)11-30-21(23)24/h4-10H,3,11H2,1-2H3,(H3,23,24)
SMILES (canonical and isomeric)
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=CC=C3)CSC(=N)N

Synonyms

  • ethyl 5-acetoxy-6-bromo-2-((carbamimidoylthio)methyl)-1-phenyl-1H-indole-3-carboxylate
  • 5-Acetoxy-6-bromo-2-carbamimidoylsulfanylmethyl-1-phenyl-1H-indole-3-carboxylic acid ethyl ester
  • ethyl 5-(acetyloxy)-6-bromo-2-[(carbamimidoylsulfanyl)methyl]-1-phenyl-1H-indole-3-carboxylate
  • ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
  • 5-acetoxy-2-[(amidinothio)methyl]-6-bromo-1-phenyl-indole-3-carboxylic acid ethyl ester
  • ethyl 5-acetyloxy-6-bromanyl-2-(carbamimidoylsulfanylmethyl)-1-phenyl-indole-3-carboxylate
  • 5-acetyloxy-6-bromo-2-[(carbamimidoylthio)methyl]-1-phenyl-3-indolecarboxylic acid ethyl ester
  • ethyl 5-(acetyloxy)-2-({[amino(imino)methyl]sulfanyl}methyl)-6-bromo-1-phenyl-1H-indole-3-carboxylate

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
490.38 g/molcalc.
Exact mass
489.0358 Dacalc.
LogP (octanol/water)
4.62calc.
Topological polar surface area
107.4 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
6calc.
Heavy atoms
30calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.19calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc(-n2ccc3ccccc32)cc1

c1ccc(-n2ccc3ccccc32)cc1

3 rings, 15 atoms, the 1-Phenyl-1H-indole ring system.

413 other chemicals share 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.

Antituberculosis agent-3 suppliers

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Antituberculosis agent-3 price

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Uses and applications

What the substance is used for, by industry and function

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 Antituberculosis agent-3 is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

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

The HS code shown for Antituberculosis agent-3 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Antituberculosis agent-3, based on the data on this page

What is Antituberculosis agent-3?

Antituberculosis agent-3 is a chemical substance with the molecular formula C21H20BrN3O4S and a molar mass of 490.38 g/mol. Its CAS registry number is 369606-71-3. The IUPAC name is ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate.

What is the CAS number of Antituberculosis agent-3?

The CAS registry number of Antituberculosis agent-3 is 369606-71-3.

What is the molecular formula and weight of Antituberculosis agent-3?

The molecular formula of Antituberculosis agent-3 is C21H20BrN3O4S and its molar mass is 490.38 g/mol.

What is Antituberculosis agent-3 used for?

Known uses and roles of Antituberculosis agent-3 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Antituberculosis agent-3 hazardous?

No GHS hazard classification for Antituberculosis agent-3 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 Antituberculosis agent-3?

Antituberculosis agent-3 is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Antituberculosis agent-3?

Post a free request on CompoundList and suppliers of Antituberculosis agent-3 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Antituberculosis agent-3?

Suppliers quote Antituberculosis agent-3 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

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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