2-{[(6-Chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-7,7-dimethyl-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
503432-65-3- Standard SMILES
CC1(C)CC(=O)C2=C(C1)NC(SCc1cc3c(cc1Cl)OCO3)=C(C#N)C2c1cccs1- InChIKey
MIIGYPWBZCIOEA-UHFFFAOYSA-N- Molecular formula
- C24H21ClN2O3S2
- Average molar mass
- 485 g/mol
- Monoisotopic mass
- 484.0682126
Names & identifiers
- Preferred name
- 2-{[(6-Chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-7,7-dimethyl-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
- English name
- 2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
- Molecular formula
- C24H21ClN2O3S2
- Molecular weight
- 485.02
Names & synonyms
2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-7,7-dimethyl-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileSTK059945AKOS002170358AKOS016295600ST50055894AF-399/410751682-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylthio]-7,7-dimethyl-5-oxo-4-(2 -thienyl)-1,4,6,7,8-pentahydroquinoline-3-carbonitrile2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]sulfanyl}-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile3-Quinolinecarbonitrile, 2-[[(6-chloro-1,3-benzodioxol-5-yl)methyl]thio]-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-4-(2-thienyl)-
Database identifiers
- CAS
503432-65-3- PubChem CID
- 4554476
- EC Number
- 124-736-8
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 908
Physicochemical properties
- Boiling point
- 651.6 · 651.6±55.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- -1.73 · -1.73±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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