5-acetyl-2-acetamido-4-methylthiophene-3-carboxylic acid

• ChemBase ID: 16539
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: c1(c(sc(c1C)C(=O)C)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1sc(c(c1C(=O)O)C)C(=O)C
• InChI: InChI=1S/C10H11NO4S/c1-4-7(10(14)15)9(11-6(3)13)16-8(4)5(2)12/h1-3H3,(H,11,13)(H,14,15)
• InChIKey: BPZXHDJOSDIPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-acetamido-4-methylthiophene-3-carboxylic acid
• IUPAC Traditional name: 5-acetyl-2-acetamido-4-methylthiophene-3-carboxylic acid
• Synonyms: 5-Acetyl-2-acetylamino-4-methyl-thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD01461100
• PubChem SID: 160979846
• PubChem CID: 6483792

CALCULATED PROPERTIES

• Acid pKa: 3.5278256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2964231
• LogD (pH = 7.4): -1.6984911
• Log P: 1.6684854
• Molar Refractivity: 59.671 cm^3
• Polarizability: 21.895086 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false