6L2
概要
| 表記: | 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide |
| 組成式: | C23 H27 N O7 S2 |
| 電荷: | 0 |
| 化学式量: | 493.593 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 | 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide |
| OpenEye OEToolkits | 2.0.4 | 2,4-dimethoxy-~{N}-[(1~{R},3~{R})-3-methoxycyclohexyl]sulfonyl-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]benzamide |
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 | COC1CC(CCC1)S(NC(c2c(cc(OC)c(c2)c3sc(cc3)C#CCO)OC)=O)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C23H27NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h9-10,13-15,17,25H,4,6,8,11-12H2,1-3H3,(H,24,26)/t15-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | COCQFOUTOAHOEQ-NVXWUHKLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CCC[C@H](C1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO |
| SMILES | CACTVS | 3.385 | CO[CH]1CCC[CH](C1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COc1cc(c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(=O)[C@@H]3CCC[C@H](C3)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.4 | COc1cc(c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(=O)C3CCCC(C3)OC)OC |
