2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid

C13H9BrClNO3S — CID 79981518

IUPAC2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid
SMILESCc1cc(C(=O)Nc2cc(Cl)ccc2C(=O)O)sc1Br
InChIInChI=1S/C13H9BrClNO3S/c1-6-4-10(20-11(6)14)12(17)16-9-5-7(15)2-3-8(9)13(18)19/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyUISDDEIPAWGWIY-UHFFFAOYSA-N
MW374.64 g/mol
LogP4.42
Rot. Bonds3

About 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid

2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid (PubChem CID 79981518) has the molecular formula C13H9BrClNO3S and a molecular weight of 374.64 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid
PubChem CID79981518
Molecular FormulaC13H9BrClNO3S
Molecular Weight374.64 g/mol
Exact Mass372.92
IUPAC Name2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid
SMILESCc1cc(C(=O)Nc2cc(Cl)ccc2C(=O)O)sc1Br
InChIInChI=1S/C13H9BrClNO3S/c1-6-4-10(20-11(6)14)12(17)16-9-5-7(15)2-3-8(9)13(18)19/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyUISDDEIPAWGWIY-UHFFFAOYSA-N
XLogP4.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981101
5-amino-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981158
5-bromo-N-(5-bromo-2-chlorophenyl)-4-methylthiophene-2-carboxamide
CID 79990693
4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 79981534
3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981305
2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 115295672
N-(2-aminophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79976427
5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 79976429
5-bromo-N-(2,5-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
CID 103586267
N-(2,4-dichlorophenyl)-4,5-dimethylthiophene-2-carboxamide
CID 31509073
2-[(4-bromo-2-chlorobenzoyl)amino]-4-chlorobenzoic acid
CID 43805401
2-[(5-bromothiophene-3-carbonyl)amino]-4-chlorobenzoic acid
CID 43354294

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid (CID 79981518) is 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid is Cc1cc(C(=O)Nc2cc(Cl)ccc2C(=O)O)sc1Br.
What is the InChIKey of 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid?
The InChIKey is UISDDEIPAWGWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3S/c1-6-4-10(20-11(6)14)12(17)16-9-5-7(15)2-3-8(9)13(18)19/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid?
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid has a molecular weight of 374.64 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid is sourced from PubChem (CID 79981518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).