ethyl 2-acetamido-4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 54788
• Molecular Formular: C13H15NO4S
• Molecular Mass: 281.3275
• Monoisotopic Mass: 281.07217897
• SMILES: c1(c(sc2c1C(=O)CCC2)NC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C)sc2c1C(=O)CCC2
• InChI: InChI=1S/C13H15NO4S/c1-3-18-13(17)11-10-8(16)5-4-6-9(10)19-12(11)14-7(2)15/h3-6H2,1-2H3,(H,14,15)
• InChIKey: NODWCTJBHNGPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-acetamido-4-oxo-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-(acetylamino)-4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD18800407
• PubChem SID: 162059551
• PubChem CID: 50938276

CALCULATED PROPERTIES

• Acid pKa: 10.1727295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6079886
• LogD (pH = 7.4): 2.6073015
• Log P: 2.6079974
• Molar Refractivity: 72.1674 cm^3
• Polarizability: 26.960579 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false