HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,2,2-trichloroethyl 6,7-bis(2-methylpropanoyloxy)-1-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-6,7-bis(2-methyl-1-oxopropoxy)-1-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-, 2,2,2-trichloroethyl ester
![2,2,2-trichloroethyl 6,7-bis(2-methylpropanoyloxy)-1-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate molecular structure](/img/chemical/178928811.png)
Identifiers & Physical Properties
| CAS No. | 80128-91-2 |
|---|---|
| Molecular formula | C23H28Cl3N5O6S |
| Average molar mass | 608.9 g/mol |
| SMILES | CC(C)C(=O)Oc1cc2c(cc1OC(=O)C(C)C)C(CSc1nnnn1C)N(C(=O)OCC(Cl)(Cl)Cl)CC2 |
| InChIKey | RJMZYPJBILDMJO-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 5.3 |
|---|---|
| Topological polar surface area | 151 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 10 |
| Rotatable bonds | 11 |
| Heavy atoms | 38 |
| Formal charge | 0 |
| Complexity | 851 |