Basic information
- CAS
327170-20-7- Standard SMILES
CCOc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1- InChIKey
RKTHECRIKHSDJV-UHFFFAOYSA-N- Molecular formula
- C21H20N2O2S
- Average molar mass
- 364.5 g/mol
Names & identifiers
- Preferred name
- 6-benzylsulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
- IUPAC
- 6-benzylsulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
- English name
- 2-(benzylthio)-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
- Molecular formula
- C21H20N2O2S
- Molecular weight
- 364.46
Names & synonyms
327170-20-76-benzylsulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile2-(benzylsulfanyl)-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile2-(benzylthio)-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrileOprea1_308806Oprea1_583964STK860627AKOS000526595AKOS022089931AB00673449-01AE-848/11420879AG-690/12888596
Show more names
3-Pyridinecarbonitrile, 4-(4-ethoxyphenyl)-1,4,5,6-tetrahydro-6-oxo-2-[(phenylmethyl)thio]-
SR-01000908346SR-01000908346-1Z57067971F1154-01502-(benzylsulfanyl)-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
Database identifiers
- CAS
327170-20-7
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 566
Physicochemical properties
- Boiling point
- 594.3 · 594.3±50.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 11.39 · 11.39±0.70(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
SPECS[email protected]
IFLAB-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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