2-benzamido-5-ethylthiophene-3-carboxylic acid

• ChemBase ID: 311136
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: c1(c(cc(s1)CC)C(=O)O)NC(=O)c1ccccc1
• Canonical SMILES: CCc1cc(c(s1)NC(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H13NO3S/c1-2-10-8-11(14(17)18)13(19-10)15-12(16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: YQSMKWKWMFBYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzamido-5-ethylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-benzamido-5-ethylthiophene-3-carboxylic acid
• Synonyms: 2-(benzoylamino)-5-ethylthiophene-3-carboxylic acid

Database IDs

• CAS Number: 73696-46-5
• MDL Number: MFCD01121931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6730998
• LogD (pH = 7.4): 1.131257
• Log P: 4.4095807
• Molar Refractivity: 74.6937 cm^3
• Polarizability: 27.579062 Å^3
• Polar Surface Area: 66.4 Å^2