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

• ChemBase编号: 36840
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c1(c(c(c(NC(=O)CC#N)s1)C(=O)OCC)C)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C14H17N3O4S/c1-5-21-14(20)10-8(2)11(13(19)17(3)4)22-12(10)16-9(18)6-7-15/h5-6H2,1-4H3,(H,16,18)
• InChIKey: MJFDZBKJWWADMF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03389930
• PubChem SID: 161000147
• PubChem CID: 4988457

理论计算性质

• Acid pKa: 9.778535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.061688
• LogD (pH = 7.4): 2.059987
• Log P: 2.0617096
• 摩尔折射率: 82.9811 cm^3
• 极化性: 30.297344 Å^3
• 极化表面积: 99.5 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