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

• ChemBase编号: 36839
• 分子式: C14H16N2O5S
• 平均质量: 324.35224
• 单一同位素质量: 324.07799262
• SMILES: c1(c(c(c(C(=O)OCC)s1)C)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc(c1C)C(=O)OCC
• InChI: InChI=1S/C14H16N2O5S/c1-4-20-13(18)10-8(3)11(14(19)21-5-2)22-12(10)16-9(17)6-7-15/h4-6H2,1-3H3,(H,16,17)
• InChIKey: VUDYKUBUYUZITN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03757173
• PubChem SID: 161000146
• PubChem CID: 5070990

理论计算性质

• Acid pKa: 9.715822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.123977
• LogD (pH = 7.4): 3.1220129
• Log P: 3.124002
• 摩尔折射率: 80.8832 cm^3
• 极化性: 30.067255 Å^3
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 8
• 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