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

• ChemBase编号: 36831
• 分子式: C12H13N3O4S
• 平均质量: 295.31432
• 单一同位素质量: 295.06267691
• SMILES: c1(c(c(c(C(=O)N)s1)C)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C(=O)N
• InChI: InChI=1S/C12H13N3O4S/c1-3-19-12(18)8-6(2)9(10(14)17)20-11(8)15-7(16)4-5-13/h3-4H2,1-2H3,(H2,14,17)(H,15,16)
• InChIKey: NTAAVOIQSPRTFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03757177
• PubChem SID: 161000138
• PubChem CID: 3293674

理论计算性质

• Acid pKa: 9.783255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.614336
• LogD (pH = 7.4): 1.6126548
• Log P: 1.6143575
• 摩尔折射率: 73.1877 cm^3
• 极化性: 26.663424 Å^3
• 极化表面积: 122.28 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