NVF
Summary
| Name: | 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one |
| Formula: | C16 H18 N2 O S2 |
| Formal charge: | 0 |
| Formula weight: | 318.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one |
| OpenEye OEToolkits | 2.0.7 | 1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethyl-butan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1 |
| InChI | InChI | 1.03 | InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3 |
| InChIKey | InChI | 1.03 | YAJIYFCAESQMRI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(=O)CSc1ncc2c(n1)-c3ccsc3CC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(=O)CSc1ncc2c(n1)-c3ccsc3CC2 |
