2,4-dimethyl 5-(2-cyanoacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 36837
• 分子式: C12H12N2O5S
• 平均质量: 296.29908
• 单一同位素质量: 296.04669249
• SMILES: c1(c(c(c(C(=O)OC)s1)C)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C12H12N2O5S/c1-6-8(11(16)18-2)10(14-7(15)4-5-13)20-9(6)12(17)19-3/h4H2,1-3H3,(H,14,15)
• InChIKey: JIXXBHAUOPJKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl 5-(2-cyanoacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-dimethyl 5-(2-cyanoacetamido)-3-methylthiophene-2,4-dicarboxylate
• 别名: Dimethyl 5-[(cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD03757206
• PubChem SID: 161000144
• PubChem CID: 4073478

理论计算性质

• Acid pKa: 9.7167845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.410361
• LogD (pH = 7.4): 2.4084013
• Log P: 2.410386
• 摩尔折射率: 71.386 cm^3
• 极化性: 26.436632 Å^3
• 极化表面积: 105.49 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