Basic information
- CAS
683788-31-0- Standard SMILES
CCSc1sc(CC)cc1C1C(C#N)=C(N)N(c2ccccc2[N+](=O)[O-])C2=C1C(=O)CC(C)(C)C2- InChIKey
MDGVFPLBBADYQZ-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-(2-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-(2-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-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C26H28N4O3S2
- Molecular weight
- 508.66
Names & synonyms
UNM000000622201AKOS001646835AKOS0219972932-AMINO-4-[5-ETHYL-2-(ETHYLSULFANYL)-3-THIENYL]-7,7-DIMETHYL-1-(2-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-(2-nitrophenyl)-5-oxo-
Database identifiers
- CAS
683788-31-0- PubChem CID
- 3679136
- EC Number
- 139-322-2
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
- 689.277 · 689.277±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
- 3.409 · 3.409±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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