RTS
Summary
| Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
| Formula: | C22 H21 Cl N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 472.945 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-methyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-1,1-bis(oxidanylidene)-3~{H}-1$l^{6},2-benzothiazine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)CN1CC(C)(c2cc(Cl)ccc2S1(=O)=O)C(=O)Nc1cncc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | CJGIVGQVTPDSHN-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O |
| SMILES | CACTVS | 3.385 | CNC(=O)CN1C[C](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4[S]1(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4 |
