M89
Summary
| Name: | (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile |
| Formula: | C13 H9 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 287.294 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[5,6-bis(oxidanylidene)-1,4-dihydropyrazin-2-yl]-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N |
| InChI | InChI | 1.03 | InChI=1S/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | GRRZGHVZXKQFHU-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2)C#N |
| SMILES | CACTVS | 3.385 | O=C1NC=C(NC1=O)[CH]2COc3cc(ccc3S2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C#N)OC[C@H](S2)C3=CNC(=O)C(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C#N)OCC(S2)C3=CNC(=O)C(=O)N3 |
