ethyl 2-(2-cyanoacetamido)-4-ethyl-5-methylthiophene-3-carboxylate

• ChemBase编号: 36865
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: c1(c(c(c(C)s1)CC)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc(c1CC)C
• InChI: InChI=1S/C13H16N2O3S/c1-4-9-8(3)19-12(15-10(16)6-7-14)11(9)13(17)18-5-2/h4-6H2,1-3H3,(H,15,16)
• InChIKey: WRVPWOZGVSJQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-cyanoacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-cyanoacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
• 别名: Ethyl 2-[(cyanoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD01346299
• PubChem SID: 161000172
• PubChem CID: 4414794

理论计算性质

• Acid pKa: 10.057232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7216957
• LogD (pH = 7.4): 3.7207994
• Log P: 3.721707
• 摩尔折射率: 73.9825 cm^3
• 极化性: 27.282543 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 6
• 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