3-acetamidothiophene-2-carboxylic acid

• ChemBase ID: 75362
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: s1ccc(c1C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C7H7NO3S/c1-4(9)8-5-2-3-12-6(5)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: LLKLTQJOEPWBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-acetamidothiophene-2-carboxylic acid
• Synonyms: 3-(Acetylamino)thiophene-2-carboxylic acid; 3-(acetylamino)-2-thiophenecarboxylic acid; 3-Acetamidothiophene-2-carboxylic acid

Database IDs

• CAS Number: 50901-18-3
• MDL Number: MFCD00101396
• PubChem SID: 162040280
• PubChem CID: 2807579

CALCULATED PROPERTIES

• Acid pKa: 3.5584884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50395876
• LogD (pH = 7.4): -1.9256593
• Log P: 1.4314204
• Molar Refractivity: 45.0671 cm^3
• Polarizability: 16.368042 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%; 98%