methyl 2-(2-cyanoacetamido)-4-ethyl-5-methylthiophene-3-carboxylate

• ChemBase编号: 36834
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: c1(c(c(c(C)s1)CC)C(=O)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc(c(c1C(=O)OC)CC)C
• InChI: InChI=1S/C12H14N2O3S/c1-4-8-7(2)18-11(10(8)12(16)17-3)14-9(15)5-6-13/h4-5H2,1-3H3,(H,14,15)
• InChIKey: WSRWVTILTMZNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-cyanoacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-cyanoacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
• 别名: Methyl 2-[(cyanoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD03757234
• PubChem SID: 161000141
• PubChem CID: 3309329

理论计算性质

• Acid pKa: 10.057887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3648877
• LogD (pH = 7.4): 3.363993
• Log P: 3.3648992
• 摩尔折射率: 69.2339 cm^3
• 极化性: 25.457615 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