A1I8C
Summary
| Name: | ~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-sulfanyl-benzamide |
| Formula: | C16 H21 N3 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 351.487 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-sulfanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H21N3O2S2/c20-15(10-4-3-5-11(22)8-10)17-7-2-1-6-13-14-12(9-23-13)18-16(21)19-14/h3-5,8,12-14,22H,1-2,6-7,9H2,(H,17,20)(H2,18,19,21)/t12-,13-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | NCPKXTYOOBVCGB-IHRRRGAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Sc1cccc(c1)C(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23 |
| SMILES | CACTVS | 3.385 | Sc1cccc(c1)C(=O)NCCCC[CH]2SC[CH]3NC(=O)N[CH]23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S)C(=O)NCCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S)C(=O)NCCCCC2C3C(CS2)NC(=O)N3 |
