A1BIW
Summary
| Name: | N-[(5R)-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda~6~-benzothiepin-5-yl]-2-hydroxyquinoxaline-6-carboxamide |
| Formula: | C19 H17 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 383.421 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(5R)-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda~6~-benzothiepin-5-yl]-2-hydroxyquinoxaline-6-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(5~{R})-1,1-bis(oxidanylidene)-2,3,4,5-tetrahydro-1$l^{6}-benzothiepin-5-yl]-2-oxidanyl-quinoxaline-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1cnc2cc(ccc2n1)C(=O)NC1CCCS(=O)(=O)c2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C19H17N3O4S/c23-18-11-20-16-10-12(7-8-15(16)21-18)19(24)22-14-5-3-9-27(25,26)17-6-2-1-4-13(14)17/h1-2,4,6-8,10-11,14H,3,5,9H2,(H,21,23)(H,22,24)/t14-/m1/s1 |
| InChIKey | InChI | 1.06 | DYZHGISSMYNBJE-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cnc2cc(ccc2n1)C(=O)N[C@@H]3CCC[S](=O)(=O)c4ccccc34 |
| SMILES | CACTVS | 3.385 | Oc1cnc2cc(ccc2n1)C(=O)N[CH]3CCC[S](=O)(=O)c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)[C@@H](CCCS2(=O)=O)NC(=O)c3ccc4c(c3)ncc(n4)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)C(CCCS2(=O)=O)NC(=O)c3ccc4c(c3)ncc(n4)O |
