methyl 2-(2-cyanoacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 36869
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c1(c(c2c(CC(C)CC2)s1)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C2)C
• InChI: InChI=1S/C14H16N2O3S/c1-8-3-4-9-10(7-8)20-13(12(9)14(18)19-2)16-11(17)5-6-15/h8H,3-5,7H2,1-2H3,(H,16,17)
• InChIKey: JECSICNSBPKIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-cyanoacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-cyanoacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Methyl 2-[(cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• MDL号: MFCD03946153
• PubChem SID: 161000176
• PubChem CID: 4467270

理论计算性质

• Acid pKa: 10.044315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6327493
• LogD (pH = 7.4): 3.6318262
• Log P: 3.632761
• 摩尔折射率: 76.5043 cm^3
• 极化性: 28.398706 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4
• 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