2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid

C21H13Cl2NO4S — CID 59535990

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1c(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)ccc(Cl)c1Cl
InChIInChI=1S/C21H13Cl2NO4S/c1-10-12(6-7-14(22)18(10)23)13-9-29-20(17(13)21(26)27)24-19(25)16-8-11-4-2-3-5-15(11)28-16/h2-9H,1H3,(H,24,25)(H,26,27)
InChIKeyFJEJGWPAEKIGOP-UHFFFAOYSA-N
MW446.31 g/mol
LogP6.73
Rot. Bonds4

About 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 59535990) has the molecular formula C21H13Cl2NO4S and a molecular weight of 446.31 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
PubChem CID59535990
Molecular FormulaC21H13Cl2NO4S
Molecular Weight446.31 g/mol
Exact Mass444.99
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1c(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)ccc(Cl)c1Cl
InChIInChI=1S/C21H13Cl2NO4S/c1-10-12(6-7-14(22)18(10)23)13-9-29-20(17(13)21(26)27)24-19(25)16-8-11-4-2-3-5-15(11)28-16/h2-9H,1H3,(H,24,25)(H,26,27)
InChIKeyFJEJGWPAEKIGOP-UHFFFAOYSA-N
XLogP6.73
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 56.73
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-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid
CID 59536002
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
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-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate
CID 87307856
2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid
CID 67204532
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 58295584
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
N-(3-amino-4-chlorophenyl)-1-benzofuran-2-carboxamide
CID 24708217
2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 87307939

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid (CID 59535990) is 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid is Cc1c(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)ccc(Cl)c1Cl.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is FJEJGWPAEKIGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO4S/c1-10-12(6-7-14(22)18(10)23)13-9-29-20(17(13)21(26)27)24-19(25)16-8-11-4-2-3-5-15(11)28-16/h2-9H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 446.31 g/mol, XLogP of 6.73, 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-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 59535990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).