Basic information
- CAS
330833-97-1- Standard SMILES
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3ccccc32)S1- InChIKey
HMBWBWVQCQYRGF-UHFFFAOYSA-N- Molecular formula
- C22H21NO5S3
- Average molar mass
- 475.6 g/mol
- Monoisotopic mass
- 475.05818629
Names & identifiers
- Preferred name
- Dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- English name
- dimethyl 2-(1-(cyclopropylcarbonyl)-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- Molecular formula
- C22H21NO5S3
- Molecular weight
- 475.6
Names & synonyms
330833-97-1dimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateMLS000525785SMR0001162592-(1-Cyclopropanecarbonyl-2,2-dimethyl-3-thioxo-2,3-dihydro-1H-quinolin-4-ylidene)-[1,3]dithiole-4,5-dicarboxylic acid dimethyl esterDimethyl 2-[1-(cyclopropanecarbonyl)-2,2-dimethyl-3-sulfanylidene-2,3-dihydroquinolin-4(1H)-ylidene]-2H-1,3-dithiole-4,5-dicarboxylateSR-01000450107CDS1_003093CID 3127088ChemDiv1_022869MLS002535867DivK1c_004133
Show more names
dimethyl 2-[1-(cyclopropylcarbonyl)-2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene]-1,3-dithiole-4,5-dicarboxylatedimethyl 2-(1-(cyclopropylcarbonyl)-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate1,3-Dithiole-4,5-dicarboxylic acid, 2-[1-(cyclopropylcarbonyl)-2,3-dihydro-2,2-dimethyl-3-thioxo-4(1H)-quinolinylidene]-, 4,5-dimethyl ester
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 888
Experimental & physicochemical properties
Solubility11.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 624.5 · 624.5±65.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- -1.9 · -1.90±0.40(Predicted)
Chemistry & industry
Suppliers4 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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