2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid

C20H10ClF2NO4S — CID 59536052

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C20H10ClF2NO4S/c21-17-12(22)5-10(6-13(17)23)11-8-29-19(16(11)20(26)27)24-18(25)15-7-9-3-1-2-4-14(9)28-15/h1-8H,(H,24,25)(H,26,27)
InChIKeyVFRZLUBIUIBWLS-UHFFFAOYSA-N
MW433.82 g/mol
LogP6.04
Rot. Bonds4

About 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid (PubChem CID 59536052) has the molecular formula C20H10ClF2NO4S and a molecular weight of 433.82 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
PubChem CID59536052
Molecular FormulaC20H10ClF2NO4S
Molecular Weight433.82 g/mol
Exact Mass433.00
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C20H10ClF2NO4S/c21-17-12(22)5-10(6-13(17)23)11-8-29-19(16(11)20(26)27)24-18(25)15-7-9-3-1-2-4-14(9)28-15/h1-8H,(H,24,25)(H,26,27)
InChIKeyVFRZLUBIUIBWLS-UHFFFAOYSA-N
XLogP6.04
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.82
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 58295311
2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 59535990
2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid
CID 59536002
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-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid
CID 70239663
3-(1-benzofuran-2-carbonylamino)-4-fluorobenzoic acid
CID 75414482
2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 59536011
N-(2-phenylphenyl)-1-benzofuran-2-carboxamide
CID 2473887
4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid
CID 58191255

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid (CID 59536052) is 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cc(F)c(Cl)c(F)c2)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is VFRZLUBIUIBWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF2NO4S/c21-17-12(22)5-10(6-13(17)23)11-8-29-19(16(11)20(26)27)24-18(25)15-7-9-3-1-2-4-14(9)28-15/h1-8H,(H,24,25)(H,26,27).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 433.82 g/mol, XLogP of 6.04, 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-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 59536052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).