YK3
Summary
| Name: | tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate |
| Formula: | C25 H31 N5 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 529.675 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl 2-[(9~{S})-7-[4-(ethylsulfonylamino)phenyl]-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]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21 |
| InChI | InChI | 1.06 | InChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | XORZMCOMRGZMHU-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)Nc1ccc(cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)Nc1ccc(cc1)C2=N[CH](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)Nc1ccc(cc1)C2=N[C@H](c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)Nc1ccc(cc1)C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C |
