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2-Amino-4-[5-ethyl-2-(ethylsulfanyl)-3-thienyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

HCID 3847014
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Basic information

CAS
683788-07-0
Standard SMILES
CCSc1sc(CC)cc1C1C(C#N)=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C1C(=O)CC(C)(C)C2
InChIKey
VHZHLPMHFUPEPX-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-(3-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-(3-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-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Molecular formula
C26H28N4O3S2
Molecular weight
508.66

Names & synonyms

AKOS001646830AKOS0219971762-AMINO-4-[5-ETHYL-2-(ETHYLSULFANYL)-3-THIENYL]-7,7-DIMETHYL-1-(3-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-(3-nitrophenyl)-5-oxo-

Database identifiers

CAS
683788-07-0
PubChem CID
3847014
EC Number
133-209-1

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
992

Physicochemical properties

Boiling point
694.006 · 694.006±55.00 °C(Press: 760.00 Torr)(predicted)
Density
1.358 · 1.358±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
3.438 · 3.438±0.60(predicted)

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