2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid

C18H12ClNO3S — CID 1354069

IUPAC2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C18H12ClNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-15(18(22)23)13(10-24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyDXDMJLMXJROEDO-UHFFFAOYSA-N
MW357.82 g/mol
LogP5.02
Rot. Bonds4

About 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid

2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid (PubChem CID 1354069) has the molecular formula C18H12ClNO3S and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
PubChem CID1354069
Molecular FormulaC18H12ClNO3S
Molecular Weight357.82 g/mol
Exact Mass357.02
IUPAC Name2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C18H12ClNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-15(18(22)23)13(10-24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyDXDMJLMXJROEDO-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-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-[(2,2-Dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylic acid
CID 762466
2-{[(2-Chlorophenyl)carbonyl]amino}-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1353745
2-(4-Fluoro-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
CID 829695
2-[(4-Fluorobenzoyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylic acid
CID 1353686
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-, ethyl ester
CID 984969
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-[(4-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2259677
2-(4-Methylbenzamido)-4-phenylthiophene-3-carboxylic acid
CID 709222

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid (CID 1354069) is 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The InChIKey is DXDMJLMXJROEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-15(18(22)23)13(10-24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
2-[(2-chlorobenzoyl)amino]-4-phenylthiophene-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-[(2-chlorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 1354069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).