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

• ChemBase编号: 36892
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(c(c2c(CC(C)CC2)s1)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC(C2)C
• InChI: InChI=1S/C15H18N2O3S/c1-3-20-15(19)13-10-5-4-9(2)8-11(10)21-14(13)17-12(18)6-7-16/h9H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: OZQFMZHRNNVVQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01357697
• PubChem SID: 161000199
• PubChem CID: 17386165

理论计算性质

• Acid pKa: 10.043662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9895573
• LogD (pH = 7.4): 3.9886327
• Log P: 3.989569
• 摩尔折射率: 81.2529 cm^3
• 极化性: 30.225922 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 5
• 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