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

• ChemBase编号: 54788
• 分子式: C13H15NO4S
• 平均质量: 281.3275
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 2-acetamido-4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-acetamido-4-oxo-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
• 别名: Ethyl 2-(acetylamino)-4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

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

理论计算性质

• Acid pKa: 10.1727295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6079886
• LogD (pH = 7.4): 2.6073015
• Log P: 2.6079974
• 摩尔折射率: 72.1674 cm^3
• 极化性: 26.960579 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false