methyl 2-(2-cyanoacetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate

• ChemBase编号: 36925
• 分子式: C15H11FN2O3S
• 平均质量: 318.3228432
• 单一同位素质量: 318.04744144
• SMILES: c1(c(csc1NC(=O)CC#N)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccc(cc1)F
• InChI: InChI=1S/C15H11FN2O3S/c1-21-15(20)13-11(9-2-4-10(16)5-3-9)8-22-14(13)18-12(19)6-7-17/h2-5,8H,6H2,1H3,(H,18,19)
• InChIKey: QQXCGYUHUVLFML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03396396
• PubChem SID: 161000232
• PubChem CID: 3609861

理论计算性质

• 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
• Acid pKa: 9.927436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5509603
• LogD (pH = 7.4): 3.5497525
• Log P: 3.5509758
• 摩尔折射率: 79.888 cm^3
• 极化性: 30.663055 Å^3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false