2,5-diethyl 3-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-2,5-dicarboxylate

• ChemBase编号: 96693
• 分子式: C14H13F3N2O4S
• 平均质量: 362.3242296
• 单一同位素质量: 362.05481257
• SMILES: s1c2c(cc(c(n2)C(F)(F)F)C(=O)OCC)c(c1C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cc2c(nc1C(F)(F)F)sc(c2N)C(=O)OCC
• InChI: InChI=1S/C14H13F3N2O4S/c1-3-22-12(20)7-5-6-8(18)9(13(21)23-4-2)24-11(6)19-10(7)14(15,16)17/h5H,3-4,18H2,1-2H3
• InChIKey: YVHYPZIKTPMTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-diethyl 3-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-2,5-dicarboxylate
• IUPAC传统名: 2,5-diethyl 3-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-2,5-dicarboxylate
• 别名: diethyl 3-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-2,5-dicarboxylate

登记号

• MDL号: MFCD00221307
• PubChem SID: 162083342
• PubChem CID: 2781926

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9368424
• LogD (pH = 7.4): 3.9368424
• Log P: 3.9368424
• 摩尔折射率: 80.8278 cm^3
• 极化性: 30.020649 Å^3
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true