A1ITQ
Summary
| Name: | ~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-2-carboxamide |
| Formula: | C22 H26 Cl2 N4 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 545.502 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H26Cl2N4O4S2/c23-15-4-1-3-14(11-15)12-20(30)28-16(21(31)26-8-2-10-33-13-19(25)29)7-9-27-22(32)17-5-6-18(24)34-17/h1,3-6,11,16H,2,7-10,12-13H2,(H2,25,29)(H,26,31)(H,27,32)(H,28,30)/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | AHAKNDPOUBPYNA-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)CSCCCNC(=O)[C@H](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2cccc(Cl)c2 |
| SMILES | CACTVS | 3.385 | NC(=O)CSCCCNC(=O)[CH](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC(=O)N[C@@H](CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CC(=O)NC(CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N |
