HuagongsheHuagongshe Chemistry Print Report · For research reference only
ethyl 2-[(4-chloro-2-methylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[({[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate · 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[[[[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino]thioxomethyl]amino]-5,6,7,8-tetrahydro-, ethyl ester
![ethyl 2-[(4-chloro-2-methylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate molecular structure](/img/chemical/178819846.png)
Identifiers & Physical Properties
| CAS No. | 488083-94-9 |
|---|---|
| Molecular formula | C18H21ClN4O3S2 |
| Average molar mass | 441 g/mol |
| SMILES | CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2C)sc2c1CCCCC2 |
| InChIKey | LRMGHJCXIOPIFH-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 4.8 |
|---|---|
| Topological polar surface area | 146 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 5 |
| Heavy atoms | 28 |
| Formal charge | 0 |
| Complexity | 611 |
| Density | 1.50±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 7.08±0.70(Predicted) |