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Dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
dimethyl 2-[1-(cyclopropylcarbonyl)-2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene]-1,3-dithiole-4,5-dicarboxylate · dimethyl 2-(1-(cyclopropylcarbonyl)-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate · 1,3-Dithiole-4,5-dicarboxylic acid, 2-[1-(cyclopropylcarbonyl)-2,3-dihydro-2,2-dimethyl-3-thioxo-4(1H)-quinolinylidene]-, 4,5-dimethyl ester
![Molekülstruktur von Dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate](/img/chemical/3127088.png)
Identifikatoren & physikalische Daten
| CAS No. | 330833-97-1 |
|---|---|
| Summenformel | C22H21NO5S3 |
| Durchschnittliche Molmasse | 475,6 g/mol |
| Monoisotopische Masse | 475,05818629 g/mol |
| SMILES | COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3ccccc32)S1 |
| InChIKey | HMBWBWVQCQYRGF-UHFFFAOYSA-N |
| PubChem CID | 3127088 |
| ChEMBL | CHEMBL1341906 |
| DTXSID | DTXSID201331301 |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 156 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 31 |
| Formalladung | 0 |
| Komplexität | 888 |
| Löslichkeit | 11.2 [ug/mL] (The mean of the results at pH 7.4) |
| Siedepunkt | 624.5±65.0 °C(Predicted) |
| Dichte | 1.46±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | -1.90±0.40(Predicted) |