TYG
概要
| 表記: | 8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one |
| 組成式: | C15 H13 N3 O S |
| 電荷: | 0 |
| 化学式量: | 283.348 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 | 8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one |
| OpenEye OEToolkits | 2.0.7 | 8-methyl-2-(pyridin-4-ylsulfanylmethyl)-3~{H}-quinazolin-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 |
| SMILES | ACDLabs | 12.01 | c1cc3c(c(C)c1)N=C(CSc2ccncc2)NC3=O |
| InChI | InChI | 1.03 | InChI=1S/C15H13N3OS/c1-10-3-2-4-12-14(10)17-13(18-15(12)19)9-20-11-5-7-16-8-6-11/h2-8H,9H2,1H3,(H,17,18,19) |
| InChIKey | InChI | 1.03 | SLMCMRWSQKTOEX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc2C(=O)NC(=Nc12)CSc3ccncc3 |
| SMILES | CACTVS | 3.385 | Cc1cccc2C(=O)NC(=Nc12)CSc3ccncc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc2c1N=C(NC2=O)CSc3ccncc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc2c1N=C(NC2=O)CSc3ccncc3 |
