methyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate

• ChemBase ID: 57702
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: c1(c(sc(c1C)C(=O)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)C
• InChI: InChI=1S/C9H11NO3S/c1-4-6(9(12)13-3)8(10)14-7(4)5(2)11/h10H2,1-3H3
• InChIKey: BTOISZCZRFSKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
• Synonyms: Methyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00458197
• PubChem SID: 162062465
• PubChem CID: 961131

CALCULATED PROPERTIES

• Acid pKa: 15.498237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.947743
• LogD (pH = 7.4): 1.947743
• Log P: 1.947743
• Molar Refractivity: 54.2775 cm^3
• Polarizability: 20.159935 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false