2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid

C18H12FNO3S — CID 829695

IUPAC2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H12FNO3S/c19-13-8-6-12(7-9-13)16(21)20-17-15(18(22)23)14(10-24-17)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyDRGPXTMDFBWKEG-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.50
Rot. Bonds4

About 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid

2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid (PubChem CID 829695) has the molecular formula C18H12FNO3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
PubChem CID829695
Molecular FormulaC18H12FNO3S
Molecular Weight341.36 g/mol
Exact Mass341.05
IUPAC Name2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H12FNO3S/c19-13-8-6-12(7-9-13)16(21)20-17-15(18(22)23)14(10-24-17)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyDRGPXTMDFBWKEG-UHFFFAOYSA-N
XLogP4.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225004
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(4-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
CID 3357190
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid (CID 829695) is 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The InChIKey is DRGPXTMDFBWKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO3S/c19-13-8-6-12(7-9-13)16(21)20-17-15(18(22)23)14(10-24-17)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 829695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).