Y7Y
Summary
| Name: | methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate |
| Formula: | C13 H20 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 316.373 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate |
| OpenEye OEToolkits | 1.7.6 | methyl (3aR,6S,6aS)-6-(5-methoxy-5-oxidanylidene-pentyl)-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)CCCCC1SCC2N(C(=O)OC)C(=O)NC12 |
| InChI | InChI | 1.03 | InChI=1S/C13H20N2O5S/c1-19-10(16)6-4-3-5-9-11-8(7-21-9)15(12(17)14-11)13(18)20-2/h8-9,11H,3-7H2,1-2H3,(H,14,17)/t8-,9-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | BNKOHWLXGAGMAQ-QXEWZRGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OC |
| SMILES | CACTVS | 3.385 | COC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC |
