4-phenyl-2-(thiophene-2-amido)thiophene-3-carboxylic acid

• ChemBase ID: 234827
• Molecular Formular: C16H11NO3S2
• Molecular Mass: 329.39344
• Monoisotopic Mass: 329.01803522
• SMILES: c1(c(c(cs1)c1ccccc1)C(=O)O)NC(=O)c1sccc1
• Canonical SMILES: OC(=O)c1c(scc1c1ccccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C16H11NO3S2/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)
• InChIKey: DLBBXJQPKIEORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(thiophene-2-amido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 4-phenyl-2-(thiophene-2-amido)thiophene-3-carboxylic acid
• Synonyms: 4-phenyl-2-[(thien-2-ylcarbonyl)amino]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD01925478
• PubChem SID: 164290737
• PubChem CID: 1082747

CALCULATED PROPERTIES

• Acid pKa: 3.7099528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0902357
• LogD (pH = 7.4): 1.5711458
• Log P: 4.879258
• Molar Refractivity: 87.1395 cm^3
• Polarizability: 33.569942 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.832

Product Information

• Purity: 95%