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

• ChemBase编号: 36864
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: c1(c(c2c(CCCC2)s1)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
• InChI: InChI=1S/C13H14N2O3S/c1-18-13(17)11-8-4-2-3-5-9(8)19-12(11)15-10(16)6-7-14/h2-6H2,1H3,(H,15,16)
• InChIKey: WVKDHSGANSTAPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03378029
• PubChem SID: 161000171
• PubChem CID: 4653513

理论计算性质

• Acid pKa: 10.046741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3457303
• LogD (pH = 7.4): 3.3448122
• Log P: 3.345742
• 摩尔折射率: 71.9557 cm^3
• 极化性: 26.573683 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