ZOA
概要
| 表記: | ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate |
| 組成式: | C18 H20 N6 O4 S2 |
| 電荷: | 0 |
| 化学式量: | 448.519 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate |
| OpenEye OEToolkits | 2.0.7 | ethyl 7-methyl-3-[(4-sulfamoylphenyl)methylcarbamothioylamino]pyrazolo[1,5-a]pyrimidine-6-carboxylate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1)CNC(=S)Nc1cnn2c(C)c(cnc12)C(=O)OCC |
| InChI | InChI | 1.03 | InChI=1S/C18H20N6O4S2/c1-3-28-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(29)21-8-12-4-6-13(7-5-12)30(19,26)27/h4-7,9-10H,3,8H2,1-2H3,(H2,19,26,27)(H2,21,23,29) |
| InChIKey | InChI | 1.03 | INPDIBARMWLENP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1cnc2n(ncc2NC(=S)NCc3ccc(cc3)[S](N)(=O)=O)c1C |
| SMILES | CACTVS | 3.385 | CCOC(=O)c1cnc2n(ncc2NC(=S)NCc3ccc(cc3)[S](N)(=O)=O)c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cnc2c(cnn2c1C)NC(=S)NCc3ccc(cc3)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cnc2c(cnn2c1C)NC(=S)NCc3ccc(cc3)S(=O)(=O)N |
