3-benzamidothiophene-2-carboxylic acid

• ChemBase ID: 41832
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: c1(c(NC(=O)c2ccccc2)ccs1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C12H9NO3S/c14-11(8-4-2-1-3-5-8)13-9-6-7-17-10(9)12(15)16/h1-7H,(H,13,14)(H,15,16)
• InChIKey: AEBWJNJRYSGZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzamidothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-benzamidothiophene-2-carboxylic acid
• Synonyms: 3-(Benzoylamino)-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD01316568
• PubChem SID: 162046595
• PubChem CID: 2764129

CALCULATED PROPERTIES

• Acid pKa: 3.5567749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3485839
• LogD (pH = 7.4): -0.07258377
• Log P: 3.285595
• Molar Refractivity: 65.7376 cm^3
• Polarizability: 23.990347 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 201 °C; 200-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%