2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid

C16H11NO4S — CID 647256

IUPAC2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1
InChIInChI=1S/C16H11NO4S/c18-14(12-7-4-8-21-12)17-15-13(16(19)20)11(9-22-15)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)
InChIKeyXRPPCBRVBFSZKT-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.96
Rot. Bonds4

About 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid

2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid (PubChem CID 647256) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
PubChem CID647256
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1
InChIInChI=1S/C16H11NO4S/c18-14(12-7-4-8-21-12)17-15-13(16(19)20)11(9-22-15)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)
InChIKeyXRPPCBRVBFSZKT-UHFFFAOYSA-N
XLogP3.96
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.96
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

N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)furan-2-carboxamide
CID 673534
6-t-Butyl-2-(furan-2-carboxamido)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylic acid
CID 2898877
2-[(5-Methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 675357
N-(4-phenylthiophen-2-yl)furan-2-carboxamide
CID 699965
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 742170
Methyl 2-(2-furylcarbonylamino)-5-methylthiophene-3-carboxylate
CID 1246438
6-Methyl-2-[(5-methyl-2-furoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 3534903
2-(Furan-2-amido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4346283
N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7190235
Isopropyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 673536
2-(2-furoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 675359
Methyl 5-[(dimethylamino)carbonyl]-2-(2-furoylamino)-4-methyl-3-thiophenecarboxylate
CID 903699

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid (CID 647256) is 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1.
What is the InChIKey of 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid?
The InChIKey is XRPPCBRVBFSZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c18-14(12-7-4-8-21-12)17-15-13(16(19)20)11(9-22-15)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20).
What are the key properties of 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid?
2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 647256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).