CJA
Summary
| Name: | 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one |
| Formula: | C17 H20 N2 O S3 |
| Formal charge: | 0 |
| Formula weight: | 364.549 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one |
| OpenEye OEToolkits | 2.0.6 | 3,3-dimethyl-1-[(9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)sulfanyl]butan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3 |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3 |
| InChIKey | InChI | 1.03 | ZVUPMFXOKKTVQT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12 |
| SMILES | CACTVS | 3.385 | CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC2 |
