2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid

C20H13NO4S — CID 2360560

IUPAC2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C20H13NO4S/c22-18(16-10-13-8-4-5-9-15(13)25-16)21-19-17(20(23)24)14(11-26-19)12-6-2-1-3-7-12/h1-11H,(H,21,22)(H,23,24)
InChIKeyRGJBQCQPLOITTA-UHFFFAOYSA-N
MW363.39 g/mol
LogP5.11
Rot. Bonds4

About 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid (PubChem CID 2360560) has the molecular formula C20H13NO4S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
PubChem CID2360560
Molecular FormulaC20H13NO4S
Molecular Weight363.39 g/mol
Exact Mass363.06
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C20H13NO4S/c22-18(16-10-13-8-4-5-9-15(13)25-16)21-19-17(20(23)24)14(11-26-19)12-6-2-1-3-7-12/h1-11H,(H,21,22)(H,23,24)
InChIKeyRGJBQCQPLOITTA-UHFFFAOYSA-N
XLogP5.11
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.39
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 59535990
2-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid
CID 59536002
N-(2-phenylphenyl)-1-benzofuran-2-carboxamide
CID 2473887
2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride
CID 143950022
2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid
CID 67204532
2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 59536011
4-(1-benzofuran-2-carbonylamino)-2-(1-benzofuran-2-carbonyloxy)thiophene-3-carboxylic acid
CID 58191467
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid
CID 17296766
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid (CID 2360560) is 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid?
The InChIKey is RGJBQCQPLOITTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4S/c22-18(16-10-13-8-4-5-9-15(13)25-16)21-19-17(20(23)24)14(11-26-19)12-6-2-1-3-7-12/h1-11H,(H,21,22)(H,23,24).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 2360560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).