3-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-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)-4,5,6,7-tetrahydro-1-benzothiophen-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)-4,5,6,7-tetrahydro-1-benzothiophen-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: | 8013-1198 |
| Compound Name: | 3-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-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: | 432.46 |
| Molecular Formula: | C18 H20 N6 O5 S |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(c1c(C)[n-]n2c(c(C)n[n+]12)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7237 |
| logD: | -0.0442 |
| logSw: | -3.1083 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 101.045 |
| InChI Key: | FBDUXEJZHQPIOW-UHFFFAOYSA-N |