5-[(phenylcarbamoyl)amino]thiophene-2-carboxylic acid

• ChemBase ID: 253125
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: c1(sc(C(=O)O)cc1)NC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(s1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C12H10N2O3S/c15-11(16)9-6-7-10(18-9)14-12(17)13-8-4-2-1-3-5-8/h1-7H,(H,15,16)(H2,13,14,17)
• InChIKey: JLLLHLGDJUCBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(phenylcarbamoyl)amino]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(phenylcarbamoyl)amino]thiophene-2-carboxylic acid
• Synonyms: 5-[(anilinocarbonyl)amino]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09028369
• PubChem SID: 164309035
• PubChem CID: 16767322

CALCULATED PROPERTIES

• Acid pKa: 3.3399317
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7102078
• LogD (pH = 7.4): -0.5632288
• Log P: 2.8551154
• Molar Refractivity: 69.3588 cm^3
• Polarizability: 25.16854 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%