BN7
Summary
| Name: | 2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate |
| Formula: | C14 H24 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 300.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate |
| OpenEye OEToolkits | 2.0.6 | 2-methylpropyl 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]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC(C)C)CCCCC2C1NC(=O)NC1CS2 |
| InChI | InChI | 1.03 | InChI=1S/C14H24N2O3S/c1-9(2)7-19-12(17)6-4-3-5-11-13-10(8-20-11)15-14(18)16-13/h9-11,13H,3-8H2,1-2H3,(H2,15,16,18)/t10-,11-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | TYWDFVAUHFABAM-GVXVVHGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |
| SMILES | CACTVS | 3.385 | CC(C)COC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)COC(=O)CCCCC1C2C(CS1)NC(=O)N2 |
