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

• ChemBase ID: 273947
• Molecular Formular: C10H7NO3S2
• Molecular Mass: 253.29748
• Monoisotopic Mass: 252.98673509
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)Nc1sccc1C(=O)O
• InChI: InChI=1S/C10H7NO3S2/c12-8(7-2-1-4-15-7)11-9-6(10(13)14)3-5-16-9/h1-5H,(H,11,12)(H,13,14)
• InChIKey: PVSFRRKDHKXBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-amido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(thiophene-2-amido)thiophene-3-carboxylic acid
• Synonyms: 2-(thiophene-2-amido)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD09047860
• PubChem SID: 164329857
• PubChem CID: 16775428

CALCULATED PROPERTIES

• Acid pKa: 3.764075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4952312
• LogD (pH = 7.4): -0.049420733
• Log P: 3.2320328
• Molar Refractivity: 62.0033 cm^3
• Polarizability: 22.773626 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%