Basic information
- CAS
683788-39-8- Standard SMILES
CSc1sc(C)cc1C1C(C#N)=C(N)N(c2cccc(Cl)c2C)C2=C1C(=O)CC(C)(C)C2- InChIKey
CQPQRISRJIPVOS-UHFFFAOYSA-N- Molecular formula
- C25H26ClN3OS2
- Average molar mass
- 484.1 g/mol
- Monoisotopic mass
- 483.1205825
Names & identifiers
- Preferred name
- 2-Amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-4-[5-methyl-2-(methylsulfanyl)-3-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-Amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-4-[5-methyl-2-(methylsulfanyl)-3-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C25H26ClN3OS2
- Molecular weight
- 484.08
Names & synonyms
AKOS001646900AKOS0219973192-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-4-[5-methyl-2-(methylsulfanyl)-3-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile3-Quinolinecarbonitrile, 2-amino-1-(3-chloro-2-methylphenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-4-[5-methyl-2-(methylthio)-3-thienyl]-5-oxo-
Database identifiers
- CAS
683788-39-8- PubChem CID
- 3720596
- EC Number
- 133-193-6
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 904
Physicochemical properties
- Boiling point
- 658.737 · 658.737±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.353 · 1.353±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.724 · 3.724±0.60(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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