A1I7Y
Summary
| Name: | 5-[(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]-~{N}-(3-sulfanylphenyl)pentanamide |
| 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 | 5-[(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]-~{N}-(3-sulfanylphenyl)pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H21N3O2S2/c20-14(17-10-4-3-5-11(22)8-10)7-2-1-6-13-15-12(9-23-13)18-16(21)19-15/h3-5,8,12-13,15,22H,1-2,6-7,9H2,(H,17,20)(H2,18,19,21)/t12-,13-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | HLZRUWZNECQSHZ-YDHLFZDLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Sc1cccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1 |
| SMILES | CACTVS | 3.385 | Sc1cccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S)NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S)NC(=O)CCCCC2C3C(CS2)NC(=O)N3 |
