3QI
概要
| 表記: | 5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHYDROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE |
| 組成式: | C14 H13 N3 O S2 |
| 電荷: | 0 |
| 化学式量: | 303.403 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 | 5,6-dimethyl-3-(4-methylpyridin-2-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 1.7.6 | 5,6-dimethyl-3-(4-methylpyridin-2-yl)-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C14H13N3OS2/c1-7-4-5-15-10(6-7)17-13(18)11-8(2)9(3)20-12(11)16-14(17)19/h4-6H,1-3H3,(H,16,19) |
| InChIKey | InChI | 1.03 | NYDQMBWQPMNQIZ-UHFFFAOYSA-N |
| SMILES | ACDLabs | 12.01 | O=C1c3c(c(sc3N=C(S)N1c2nccc(c2)C)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S |
| SMILES | CACTVS | 3.370 | Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C |
