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Screening compounds

Orb3133122

Also known as (5S)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one, (S)-4-(5-Bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-benzo[e][1,4]diazepin-2-one

CAS 2561471-15-4Formula C23H21BrN2O2SMolar mass 469.40 g/mol
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Orb3133122 chemical structure, C23H21BrN2O2S, CAS 2561471-15-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2561471-15-4
Formula
C23H21BrN2O2S
Molar mass
469.40 g/mol
HS code
293499
Category
Screening compounds

What is Orb3133122?

Plain description, key identifiers and synonyms

Orb3133122 is a chemical substance with the molecular formula C23H21BrN2O2S and a molar mass of 469.40 g/mol. Its CAS registry number is 2561471-15-4. The IUPAC name is (5S)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(5S)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CAS number
2561471-15-4
Molecular formula
C23H21BrN2O2S
InChIKey
NIPTUMFVYBXSMZ-QFIPXVFZSA-N
InChI
InChI=1S/C23H21BrN2O2S/c1-13-4-5-18-17(11-13)22(16-9-14(2)8-15(3)10-16)26(12-21(27)25-18)23(28)19-6-7-20(24)29-19/h4-11,22H,12H2,1-3H3,(H,25,27)/t22-/m0/s1
SMILES
CC1=CC2=C(C=C1)NC(=O)CN([C@H]2C3=CC(=CC(=C3)C)C)C(=O)C4=CC=C(S4)Br

Synonyms

  • (5S)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
  • (S)-4-(5-Bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-benzo[e][1,4]diazepin-2-one

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
469.40 g/molcalc.
Exact mass
468.0507 Dacalc.
LogP (octanol/water)
5.62calc.
Topological polar surface area
49.41 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
2calc.
Heavy atoms
29calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.22calc.
Formal charge
0calc.
Stereocentres
1calc.
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

Murcko scaffold of this chemical, O=C1CN(C(=O)c2cccs2)C(c2ccccc2)c2ccccc2N1

O=C1CN(C(=O)c2cccs2)C(c2ccccc2)c2ccccc2N1

4 rings, 25 atoms.

2 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.

Orb3133122 suppliers

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Orb3133122 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 Orb3133122 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
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb3133122 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3133122, based on the data on this page

What is Orb3133122?

Orb3133122 is a chemical substance with the molecular formula C23H21BrN2O2S and a molar mass of 469.40 g/mol. Its CAS registry number is 2561471-15-4. The IUPAC name is (5S)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

What is the CAS number of Orb3133122?

The CAS registry number of Orb3133122 is 2561471-15-4.

What is the molecular formula and weight of Orb3133122?

The molecular formula of Orb3133122 is C23H21BrN2O2S and its molar mass is 469.40 g/mol.

What is Orb3133122 used for?

Known uses and roles of Orb3133122 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb3133122 hazardous?

No GHS hazard classification for Orb3133122 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 Orb3133122?

Orb3133122 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 Orb3133122?

Post a free request on CompoundList and suppliers of Orb3133122 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3133122?

Suppliers quote Orb3133122 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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