HBY
Summary
| Name: | (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE |
| Synonyms: | HBY 097 |
| Formula: | C15 H20 N2 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 340.461 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-methylethyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate |
| OpenEye OEToolkits | 1.5.0 | propan-2-yl (2S)-7-methoxy-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S=C2Nc1c(cc(OC)cc1)N(C(=O)OC(C)C)C2CSC |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc2NC(=S)[C@H](CSC)N(C(=O)OC(C)C)c2c1 |
| SMILES | CACTVS | 3.341 | COc1ccc2NC(=S)[CH](CSC)N(C(=O)OC(C)C)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)OC(=O)N1c2cc(ccc2NC(=S)[C@@H]1CSC)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)OC(=O)N1c2cc(ccc2NC(=S)C1CSC)OC |
| InChI | InChI | 1.03 | InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | GWKIPRVERALPRD-ZDUSSCGKSA-N |
