Basic information
- CAS
683788-45-6- Standard SMILES
CCSc1sc(CC)cc1C1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C1C(=O)CC(C)(C)C2- InChIKey
GAHADKIURZUGEO-UHFFFAOYSA-N- Molecular formula
- C26H28N4O3S2
- Average molar mass
- 508.7 g/mol
- Monoisotopic mass
- 508.16028312
Names & identifiers
- Preferred name
- 2-Amino-4-[5-ethyl-2-(ethylsulfanyl)-3-thienyl]-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-Amino-4-[5-ethyl-2-(ethylsulfanyl)-3-thienyl]-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C26H28N4O3S2
- Molecular weight
- 508.66
Names & synonyms
AKOS001647071AKOS0219973312-amino-4-[5-ethyl-2-(ethylsulfanyl)-3-thienyl]-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile3-Quinolinecarbonitrile, 2-amino-4-[5-ethyl-2-(ethylthio)-3-thienyl]-1,4,5,6,7,8-hexahydro-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-
Database identifiers
- CAS
683788-45-6- PubChem CID
- 3733720
- EC Number
- 139-320-1
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 984
Physicochemical properties
- Boiling point
- 706.301 · 706.301±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.358 · 1.358±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.276 · 3.276±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
Loading…