ethyl 2-(2-cyanoacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase编号: 36899
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: c1(c(c2c(CCC2)s1)C(=O)OCC)NC(=O)CC#N
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC2
• InChI: InChI=1S/C13H14N2O3S/c1-2-18-13(17)11-8-4-3-5-9(8)19-12(11)15-10(16)6-7-14/h2-6H2,1H3,(H,15,16)
• InChIKey: JIHSEENGKXWTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-cyanoacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-cyanoacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• 别名: Ethyl 2-[(cyanoacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

登记号

• MDL号: MFCD03378633
• PubChem SID: 161000206
• PubChem CID: 4449650

理论计算性质

• Acid pKa: 10.0457735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2579696
• LogD (pH = 7.4): 3.2570493
• Log P: 3.2579813
• 摩尔折射率: 72.1033 cm^3
• 极化性: 26.5737 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