3-{4H,5H,6H-cyclopenta[b]thiophene-2-amido}benzoic acid

• ChemBase ID: 260109
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: c1(sc2c(c1)CCC2)C(=O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1sc2c(c1)CCC2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H13NO3S/c17-14(13-8-9-3-2-6-12(9)20-13)16-11-5-1-4-10(7-11)15(18)19/h1,4-5,7-8H,2-3,6H2,(H,16,17)(H,18,19)
• InChIKey: PGYCOJMXQYXARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H-cyclopenta[b]thiophene-2-amido}benzoic acid
• IUPAC Traditional name: 3-{4H,5H,6H-cyclopenta[b]thiophene-2-amido}benzoic acid
• Synonyms: 3-{4H,5H,6H-cyclopenta[b]thiophene-2-amido}benzoic acid

Database IDs

• MDL Number: MFCD09810936
• PubChem SID: 164316019
• PubChem CID: 20118457

CALCULATED PROPERTIES

• Acid pKa: 3.918318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1876764
• LogD (pH = 7.4): 0.57168806
• Log P: 3.77572
• Molar Refractivity: 78.5569 cm^3
• Polarizability: 28.605688 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%