3-{[3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide
Chemical Structure Depiction of
3-{[3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide
3-{[3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide
Compound characteristics
| Compound ID: | 8013-1774 |
| Compound Name: | 3-{[3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide |
| Molecular Weight: | 418.43 |
| Molecular Formula: | C17 H18 N6 O5 S |
| Smiles: | CCOC(c1c2CCCc2sc1NC(c1c(C)[n-]n2c(c(C)n[n+]12)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.3134 |
| logD: | -0.475 |
| logSw: | -2.6268 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 101.41 |
| InChI Key: | NUYBQJCATJCVEP-UHFFFAOYSA-N |