2-(thiophene-3-amido)benzoic acid

• ChemBase ID: 252103
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: c1(C(=O)Nc2c(C(=O)O)cccc2)cscc1
• Canonical SMILES: O=C(c1ccsc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H9NO3S/c14-11(8-5-6-17-7-8)13-10-4-2-1-3-9(10)12(15)16/h1-7H,(H,13,14)(H,15,16)
• InChIKey: JVNPVDJFOUFLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08245266
• PubChem SID: 164308013
• PubChem CID: 9361744

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.2108177
• LogD (pH = 7.4): -0.20629619
• Log P: 3.1531556
• Molar Refractivity: 65.9535 cm^3
• Polarizability: 23.983873 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.551265
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.062

Product Information

• Purity: 95%