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

C18H12FNO3S — CID 829698

IUPAC2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1F
InChIInChI=1S/C18H12FNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-15(18(22)23)13(10-24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyBDXYTOXVLQEEHP-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.50
Rot. Bonds4

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

2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid (PubChem CID 829698) has the molecular formula C18H12FNO3S and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
PubChem CID829698
Molecular FormulaC18H12FNO3S
Molecular Weight341.36 g/mol
Exact Mass341.05
IUPAC Name2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1F
InChIInChI=1S/C18H12FNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-15(18(22)23)13(10-24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)
InChIKeyBDXYTOXVLQEEHP-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid (CID 829698) is 2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1F.
What is the InChIKey of 2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
The InChIKey is BDXYTOXVLQEEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-15(18(22)23)13(10-24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23).
What are the key properties of 2-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid?
2-[(2-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-[(2-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 829698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).