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

C13H9Cl2NO3S — CID 103400150

IUPAC3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid
SMILESCc1csc(C(=O)Nc2ccc(C(=O)O)cc2Cl)c1Cl
InChIInChI=1S/C13H9Cl2NO3S/c1-6-5-20-11(10(6)15)12(17)16-9-3-2-7(13(18)19)4-8(9)14/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyIETHBKHBXIMQIP-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.31
Rot. Bonds3

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

3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 103400150) has the molecular formula C13H9Cl2NO3S and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID103400150
Molecular FormulaC13H9Cl2NO3S
Molecular Weight330.19 g/mol
Exact Mass328.97
IUPAC Name3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid
SMILESCc1csc(C(=O)Nc2ccc(C(=O)O)cc2Cl)c1Cl
InChIInChI=1S/C13H9Cl2NO3S/c1-6-5-20-11(10(6)15)12(17)16-9-3-2-7(13(18)19)4-8(9)14/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyIETHBKHBXIMQIP-UHFFFAOYSA-N
XLogP4.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-carbamothioyl-2-chlorophenyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 107808410
3-chloro-4-[(3-methoxythiophene-2-carbonyl)amino]benzoic acid
CID 81126917
3-chloro-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 103405046
3-chloro-N-(2-cyano-4-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 103401716
5-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbenzoic acid
CID 103400124
4-[(3-chlorothiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 80644550
N-(2-bromo-5-iodophenyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 114258897
3-chloro-N-(4-iodophenyl)-4-methylthiophene-2-carboxamide
CID 103401913
3-chloro-4-(thiadiazole-4-carbonylamino)benzoic acid
CID 65214609
2-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 103400235
3-chloro-4-methyl-N-(2-methyl-5-sulfamoylphenyl)thiophene-2-carboxamide
CID 103405078
3-chloro-N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 107809864

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid (CID 103400150) is 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid is Cc1csc(C(=O)Nc2ccc(C(=O)O)cc2Cl)c1Cl.
What is the InChIKey of 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is IETHBKHBXIMQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3S/c1-6-5-20-11(10(6)15)12(17)16-9-3-2-7(13(18)19)4-8(9)14/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid?
3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 330.19 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-chloro-4-methylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 103400150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).