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

• ChemBase编号: 36844
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(c(c(c(NC(=O)CC#N)s1)C(=O)OC)C)C(=O)N(CC)CC
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N(CC)CC
• InChI: InChI=1S/C15H19N3O4S/c1-5-18(6-2)14(20)12-9(3)11(15(21)22-4)13(23-12)17-10(19)7-8-16/h5-7H2,1-4H3,(H,17,19)
• InChIKey: JWBGROIRSOORKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03757168
• PubChem SID: 161000151
• PubChem CID: 3430770

理论计算性质

• Acid pKa: 9.778467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4184957
• LogD (pH = 7.4): 2.4167948
• Log P: 2.4185176
• 摩尔折射率: 87.7297 cm^3
• 极化性: 32.118366 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 7
• 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