ZHK
概要
| 表記: | (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide |
| 組成式: | C20 H15 Cl2 N5 O4 S2 |
| 電荷: | 0 |
| 化学式量: | 524.4 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 | (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[[5-cyano-4-(3,4-dichlorophenyl)-6-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide |
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 | N#CC2=C(N=C(SC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C)NC2=O)c3ccc(Cl)c(Cl)c3 |
| InChI | InChI | 1.03 | InChI=1S/C20H15Cl2N5O4S2/c1-10(18(28)25-12-3-5-13(6-4-12)33(24,30)31)32-20-26-17(14(9-23)19(29)27-20)11-2-7-15(21)16(22)8-11/h2-8,10H,1H3,(H,25,28)(H2,24,30,31)(H,26,27,29)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | YDJOCTZRWDYNJT-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl |
