3-(thiophene-3-amido)benzoic acid

• ChemBase ID: 279685
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: c1(C(=O)Nc2cc(C(=O)O)ccc2)cscc1
• Canonical SMILES: O=C(c1cscc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H9NO3S/c14-11(9-4-5-17-7-9)13-10-3-1-2-8(6-10)12(15)16/h1-7H,(H,13,14)(H,15,16)
• InChIKey: UQBBJWRGQIYSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophene-3-amido)benzoic acid
• IUPAC Traditional name: 3-(thiophene-3-amido)benzoic acid
• Synonyms: 3-[(thien-3-ylcarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD08444770
• PubChem SID: 164335595
• PubChem CID: 16228208

CALCULATED PROPERTIES

• Acid pKa: 3.9185247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9153108
• LogD (pH = 7.4): -0.7007669
• Log P: 2.5031555
• Molar Refractivity: 65.9535 cm^3
• Polarizability: 23.982113 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%