Basic information
- CAS
371223-54-0- Standard SMILES
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)C4CCCCC4C3=O)c3cc(C)c(C)cc32)S1- InChIKey
PPXZRVSXUFSTDP-UHFFFAOYSA-N- Molecular formula
- C30H32N2O7S3
- Average molar mass
- 628.8 g/mol
- Monoisotopic mass
- 628.13716488
Names & identifiers
- Preferred name
- dimethyl 2-(1-[(1,3-dioxooctahydro-2H-isoindol-2-yl)acetyl]-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- dimethyl 2-[1-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-2,2,6,7-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- English name
- dimethyl 2-(1-[(1,3-dioxooctahydro-2H-isoindol-2-yl)acetyl]-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- Molecular formula
- C30H32N2O7S3
- Molecular weight
- 628.78
Names & synonyms
dimethyl 2-(1-[(1,3-dioxooctahydro-2H-isoindol-2-yl)acetyl]-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylateSTK789601AKOS005610789dimethyl 2-[1-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-2,2,6,7-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylateAK-968/12249298dimethyl 2-(1-(2-(1,3-dioxohexahydro-1H-isoindol-2(3H)-yl)acetyl)-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylatedimethyl 2-{1-[(1,3-dioxooctahydro-2H-isoindol-2-yl)acetyl]-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene}-1,3-dithiole-4,5-dicarboxylate1,3-Dithiole-4,5-dicarboxylic acid, 2-[2,3-dihydro-2,2,6,7-tetramethyl-1-[2-(octahydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]-3-thioxo-4(1H)-quinolinylidene]-, 4,5-dimethyl ester
Database identifiers
- CAS
371223-54-0
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,270
Physicochemical properties
- Boiling point
- 815.8 · 815.8±75.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- -1.37 · -1.37±0.40(Predicted)
Chemistry & industry
Suppliers2 total
PHARMEKS Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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