2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid

C18H12ClNO3S — CID 139391684

IUPAC2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)O)c1ccccc1
InChIInChI=1S/C18H12ClNO3S/c19-13-8-4-7-12(9-13)14-10-24-17(15(14)18(22)23)20-16(21)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyAAMISAJVAYCSSF-UHFFFAOYSA-N
MW357.82 g/mol
LogP5.02
Rot. Bonds4

About 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid

2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 139391684) has the molecular formula C18H12ClNO3S and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID139391684
Molecular FormulaC18H12ClNO3S
Molecular Weight357.82 g/mol
Exact Mass357.02
IUPAC Name2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)O)c1ccccc1
InChIInChI=1S/C18H12ClNO3S/c19-13-8-4-7-12(9-13)14-10-24-17(15(14)18(22)23)20-16(21)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyAAMISAJVAYCSSF-UHFFFAOYSA-N
XLogP5.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.82
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
[4-(2-bromophenyl)-2-[(4-chlorobenzoyl)amino]thiophene-3-carbonyl] 2-[(4-chlorobenzoyl)amino]-4-(3-chlorophenyl)thiophene-3-carboxylate
CID 91318896
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225581
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
4-(2-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225004
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid (CID 139391684) is 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is AAMISAJVAYCSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3S/c19-13-8-4-7-12(9-13)14-10-24-17(15(14)18(22)23)20-16(21)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23).
What are the key properties of 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid?
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 357.82 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 139391684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).