2-(thiophene-2-amido)benzoic acid

• ChemBase ID: 253819
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: c1(c(NC(=O)c2sccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1cccs1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H9NO3S/c14-11(10-6-3-7-17-10)13-9-5-2-1-4-8(9)12(15)16/h1-7H,(H,13,14)(H,15,16)
• InChIKey: OGUBBDMPILZTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-amido)benzoic acid
• IUPAC Traditional name: 2-(thiophene-2-amido)benzoic acid
• Synonyms: 2-[(thien-2-ylcarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00583756
• PubChem SID: 164309729
• PubChem CID: 643302

CALCULATED PROPERTIES

• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.549377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3414396
• LogD (pH = 7.4): -0.0745223
• Log P: 3.285595
• Molar Refractivity: 65.7376 cm^3
• Polarizability: 23.987885 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.062

Product Information

• Purity: 95%