ethyl 2-(2-cyanoacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate

• ChemBase编号: 231054
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: c1(c(scc1c1ccc(cc1)C)NC(=O)CC#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1)C)NC(=O)CC#N
• InChI: InChI=1S/C17H16N2O3S/c1-3-22-17(21)15-13(12-6-4-11(2)5-7-12)10-23-16(15)19-14(20)8-9-18/h4-7,10H,3,8H2,1-2H3,(H,19,20)
• InChIKey: LHVCETKOSXOXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-cyanoacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-cyanoacetamido)-4-(4-methylphenyl)thiophene-3-carboxylate
• 别名: 2-(2-Cyano-acetylamino)-4-p-tolyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03393074
• PubChem SID: 164286964
• PubChem CID: 2384234

理论计算性质

• Acid pKa: 8.479123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.278049
• LogD (pH = 7.4): 4.2437987
• Log P: 4.278503
• 摩尔折射率: 89.4614 cm^3
• 极化性: 34.54549 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.521

产品相关信息

• 纯度: 95%