XAV
Summary
| Name: | 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol |
| Formula: | C14 H11 F3 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 312.31 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F |
| SMILES | CACTVS | 3.352 | Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20) |
| InChIKey | InChI | 1.03 | KLGQSVMIPOVQAX-UHFFFAOYSA-N |
