A1B3F
Summary
| Name: | 1-(4-hydroxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| Formula: | C17 H18 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 314.402 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-(4-hydroxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 2-(2-methylsulfanylphenyl)-1-(4-oxidanyl-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CSc1ccccc1CC(=O)N1CCc2nccc(O)c2C1 |
| InChI | InChI | 1.06 | InChI=1S/C17H18N2O2S/c1-22-16-5-3-2-4-12(16)10-17(21)19-9-7-14-13(11-19)15(20)6-8-18-14/h2-6,8H,7,9-11H2,1H3,(H,18,20) |
| InChIKey | InChI | 1.06 | DYNBLKMWIHEGPC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCc3nccc(O)c3C2 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCc3nccc(O)c3C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCc3c(c(ccn3)O)C2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCc3c(c(ccn3)O)C2 |
