ethyl 8-methyl-5-(methylsulfanyl)-7,7-dioxo-4,7$l^{6}-dithia-8-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5,10,12-pentaene-3-carboxylate

• ChemBase编号: 82557
• 分子式: C15H15NO4S3
• 平均质量: 369.4789
• 单一同位素质量: 369.01632097
• SMILES: S1(=O)(=O)c2c(sc(c2c2c(cccc2)N1C)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1sc(c2c1c1ccccc1N(S2(=O)=O)C)SC
• InChI: InChI=1S/C15H15NO4S3/c1-4-20-14(17)12-11-9-7-5-6-8-10(9)16(2)23(18,19)13(11)15(21-3)22-12/h5-8H,4H2,1-3H3
• InChIKey: WGTIBYAJTUDIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-methyl-5-(methylsulfanyl)-7,7-dioxo-4,7$l^{6}-dithia-8-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5,10,12-pentaene-3-carboxylate
• IUPAC传统名: ethyl 8-methyl-5-(methylsulfanyl)-7,7-dioxo-4,7$l^{6}-dithia-8-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,5,10,12-pentaene-3-carboxylate
• 别名: ethyl 5-methyl-3-(methylthio)-4,4-dioxo-4,5-dihydro-4lambda~6~-benzo[c]thieno[3,4-e][1,2]thiazine-1-carboxylate

登记号

• CAS号: 175276-42-3
• MDL号: MFCD00085073
• PubChem SID: 162069676
• PubChem CID: 2778744

理论计算性质

• 极化性: 37.554573 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.425946
• LogD (pH = 7.4): 3.425946
• Log P: 3.425946
• 摩尔折射率: 92.4477 cm^3