ethyl 2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate

• ChemBase编号: 81564
• 分子式: C10H12ClNO3S
• 平均质量: 261.72518
• 单一同位素质量: 261.02264193
• SMILES: s1c(c(c(c1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(scc1C)NC(=O)CCl
• InChI: InChI=1S/C10H12ClNO3S/c1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11/h5H,3-4H2,1-2H3,(H,12,13)
• InChIKey: FNHRABDDUBUKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• 别名: ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD00104785
• PubChem SID: 162068683
• PubChem CID: 2777457

理论计算性质

• Acid pKa: 9.937472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.218429
• LogD (pH = 7.4): 3.217249
• Log P: 3.218444
• 摩尔折射率: 63.755 cm^3
• 极化性: 23.890099 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true