3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid

C13H10BrNO3S — CID 79802679

IUPAC3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
SMILESCc1cscc1C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H10BrNO3S/c1-7-5-19-6-9(7)12(16)15-11-8(13(17)18)3-2-4-10(11)14/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyHFIYBDAMDCXQGW-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.77
Rot. Bonds3

About 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid

3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid (PubChem CID 79802679) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
PubChem CID79802679
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
SMILESCc1cscc1C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H10BrNO3S/c1-7-5-19-6-9(7)12(16)15-11-8(13(17)18)3-2-4-10(11)14/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyHFIYBDAMDCXQGW-UHFFFAOYSA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-[(2,4-dimethylbenzoyl)amino]benzoic acid
CID 63113012
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654
N-(2-amino-6-methylphenyl)-4-methylthiophene-3-carboxamide
CID 79802397
3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 63113008
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
CID 63112917
3-bromo-2-(thiophene-2-carbonylamino)benzoic acid
CID 63113001
3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914888
N-(2,6-dibromophenyl)-2-fluoro-3-methylbenzamide
CID 107598701
2-[(4-methylthiophene-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 79802577
2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
CID 79802864
3-bromo-2-[(2,4-dichlorobenzoyl)amino]benzoic acid
CID 63112414

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid (CID 79802679) is 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid is Cc1cscc1C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid?
The InChIKey is HFIYBDAMDCXQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c1-7-5-19-6-9(7)12(16)15-11-8(13(17)18)3-2-4-10(11)14/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid?
3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid has a molecular weight of 340.20 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 79802679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).