5-acetamidothiophene-2-carboxylic acid

• ChemBase ID: 252595
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: c1(sc(C(=O)O)cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)C(=O)O
• InChI: InChI=1S/C7H7NO3S/c1-4(9)8-6-3-2-5(12-6)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: ZRQHWNVTOWFQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamidothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-acetamidothiophene-2-carboxylic acid
• Synonyms: 5-(acetylamino)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 89499-46-7
• MDL Number: MFCD07440341
• PubChem SID: 164308505
• PubChem CID: 5200375

CALCULATED PROPERTIES

• Acid pKa: 3.3432064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1943612
• LogD (pH = 7.4): -2.4692094
• Log P: 0.9474164
• Molar Refractivity: 44.227 cm^3
• Polarizability: 16.376303 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%