4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid

C21H13F2NO5S — CID 58191255

IUPAC4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid
SMILESCOc1cc(F)c(-c2scc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cc1F
InChIInChI=1S/C21H13F2NO5S/c1-28-16-8-12(22)11(7-13(16)23)19-18(21(26)27)14(9-30-19)24-20(25)17-6-10-4-2-3-5-15(10)29-17/h2-9H,1H3,(H,24,25)(H,26,27)
InChIKeyJYHBXYFSPHVWOQ-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.40
Rot. Bonds5

About 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid

4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid (PubChem CID 58191255) has the molecular formula C21H13F2NO5S and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid
PubChem CID58191255
Molecular FormulaC21H13F2NO5S
Molecular Weight429.40 g/mol
Exact Mass429.05
IUPAC Name4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid
SMILESCOc1cc(F)c(-c2scc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cc1F
InChIInChI=1S/C21H13F2NO5S/c1-28-16-8-12(22)11(7-13(16)23)19-18(21(26)27)14(9-30-19)24-20(25)17-6-10-4-2-3-5-15(10)29-17/h2-9H,1H3,(H,24,25)(H,26,27)
InChIKeyJYHBXYFSPHVWOQ-UHFFFAOYSA-N
XLogP5.40
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-benzofuran-2-carbonylamino)-2-(1-benzofuran-2-carbonyloxy)thiophene-3-carboxylic acid
CID 58191467
2-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
methyl 4-(1-benzofuran-2-carbonylamino)-2-(5-methoxypyrazin-2-yl)thiophene-3-carboxylate
CID 67052227
N-(5-chloro-2,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 7751403
3-(1-benzofuran-2-carbonylamino)-4-fluorobenzoic acid
CID 75414482
2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
N-[2-methoxy-4-[(2-phenylacetyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 1349630
2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250556
2-(3-chlorophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250506
N-(2-phenylphenyl)-1-benzofuran-2-carboxamide
CID 2473887
N-[4-[(2,2-diphenylacetyl)amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 1016176

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid (CID 58191255) is 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid is COc1cc(F)c(-c2scc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cc1F.
What is the InChIKey of 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid?
The InChIKey is JYHBXYFSPHVWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO5S/c1-28-16-8-12(22)11(7-13(16)23)19-18(21(26)27)14(9-30-19)24-20(25)17-6-10-4-2-3-5-15(10)29-17/h2-9H,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid?
4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid has a molecular weight of 429.40 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).