5-(4-methoxybenzamido)thiophene-2-carboxylic acid

• ChemBase ID: 237170
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: c1(sc(C(=O)O)cc1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H11NO4S/c1-18-9-4-2-8(3-5-9)12(15)14-11-7-6-10(19-11)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: CSFSSQCTIUNTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxybenzamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxybenzamido)thiophene-2-carboxylic acid
• Synonyms: 5-[(4-methoxybenzene)amido]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12579962
• PubChem SID: 164293080
• PubChem CID: 43474924

CALCULATED PROPERTIES

• Acid pKa: 3.3421593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5011429
• LogD (pH = 7.4): -0.7731636
• Log P: 2.6439197
• Molar Refractivity: 71.3607 cm^3
• Polarizability: 26.547823 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%