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

• ChemBase编号: 36815
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: c1(c(c(c(NC(=O)CC#N)s1)C(=O)OC)C)C(=O)N(C)C
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N(C)C
• InChI: InChI=1S/C13H15N3O4S/c1-7-9(13(19)20-4)11(15-8(17)5-6-14)21-10(7)12(18)16(2)3/h5H2,1-4H3,(H,15,17)
• InChIKey: UBAQWQYIGCRMGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03394772
• PubChem SID: 161000122
• PubChem CID: 3535538

理论计算性质

• Acid pKa: 9.779142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7048799
• LogD (pH = 7.4): 1.7031816
• Log P: 1.7049016
• 摩尔折射率: 78.2325 cm^3
• 极化性: 28.478863 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 5
• 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