3-(4-methylbenzamido)thiophene-2-carboxylic acid

• ChemBase ID: 42167
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: c1(c(NC(=O)c2ccc(cc2)C)ccs1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C13H11NO3S/c1-8-2-4-9(5-3-8)12(15)14-10-6-7-18-11(10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: OEGYJETWWYWHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-methylbenzamido)thiophene-2-carboxylic acid
• Synonyms: 3-[(4-Methylbenzoyl)amino]-2-thiophene-carboxylic acid; 3-[(4-methylbenzoyl)amino]-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD02572044
• PubChem SID: 162046930
• PubChem CID: 1485385

CALCULATED PROPERTIES

• Acid pKa: 3.5567777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8620027
• LogD (pH = 7.4): 0.44098914
• Log P: 3.7990162
• Molar Refractivity: 70.7788 cm^3
• Polarizability: 25.74635 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 200 °C; 197-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%