HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Acetylamino-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester
Dimethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate · 5-Acetylamino-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester · 2,4-Thiophenedicarboxylic acid, 5-(acetylamino)-3-methyl-, 2,4-dimethyl ester
Identifiers & Physical Properties
| CAS No. | 313552-58-8 |
|---|---|
| Molecular formula | C11H13NO5S |
| Average molar mass | 271.29 g/mol |
| Monoisotopic mass | 271.05144369 g/mol |
| SMILES | COC(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C |
| InChIKey | YDBPRZRVBHRGCQ-UHFFFAOYSA-N |
| PubChem CID | 657860 |
| ChEMBL | CHEMBL1441077 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 110 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 5 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 359 |
| Boiling point | 437.1±45.0 °C(Predicted) |
| Density | 1.329±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 13.71±0.70(Predicted) |