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

• ChemBase编号: 36842
• 分子式: C12H12N2O3S
• 平均质量: 264.30028
• 单一同位素质量: 264.05686325
• SMILES: c1(c(c2c(CCC2)s1)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
• InChI: InChI=1S/C12H12N2O3S/c1-17-12(16)10-7-3-2-4-8(7)18-11(10)14-9(15)5-6-13/h2-5H2,1H3,(H,14,15)
• InChIKey: ZYISILSUBMTRLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01345535
• PubChem SID: 161000149
• PubChem CID: 5106011

理论计算性质

• Acid pKa: 10.046427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9011617
• LogD (pH = 7.4): 2.9002428
• Log P: 2.9011734
• 摩尔折射率: 67.3547 cm^3
• 极化性: 24.75121 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