A1AN5
Summary
| Name: | 7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| Formula: | C19 H23 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 389.469 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2OCCOc21)c1ccc2CCCS(=O)(=O)c2c1 |
| InChI | InChI | 1.06 | InChI=1S/C19H23N3O4S/c1-12(2)16(22-18-17-19(21-11-20-18)26-8-7-25-17)14-6-5-13-4-3-9-27(23,24)15(13)10-14/h5-6,10-12,16H,3-4,7-9H2,1-2H3,(H,20,21,22)/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | PIXRXRGTMYVVJI-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4 |
