5Z0
Summary
| Name: | 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide |
| Formula: | C21 H18 Cl N7 O S2 |
| Formal charge: | 0 |
| Formula weight: | 483.997 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-(1,3,4-thiadiazol-2-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21)Nc1nncs1 |
| InChI | InChI | 1.03 | InChI=1S/C21H18ClN7OS2/c1-10-11(2)32-20-17(10)18(13-4-6-14(22)7-5-13)24-15(19-27-26-12(3)29(19)20)8-16(30)25-21-28-23-9-31-21/h4-7,9,15H,8H2,1-3H3,(H,25,28,30)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | AXQYYKHQHMDBFK-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4scnn4)N=C(c5ccc(Cl)cc5)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4scnn4)N=C(c5ccc(Cl)cc5)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4nncs4)c5ccc(cc5)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4nncs4)c5ccc(cc5)Cl)C |
