rel-(4R,5S,6S)-5-(6-chloroquinolin-1-ium-1-yl)-3-cyano-6-hydroxy-6-phenyl-4-(thiophen-3-yl)-1,4,5,6-tetrahydropyridine-2-thiolate
Chemical Structure Depiction of
rel-(4R,5S,6S)-5-(6-chloroquinolin-1-ium-1-yl)-3-cyano-6-hydroxy-6-phenyl-4-(thiophen-3-yl)-1,4,5,6-tetrahydropyridine-2-thiolate
rel-(4R,5S,6S)-5-(6-chloroquinolin-1-ium-1-yl)-3-cyano-6-hydroxy-6-phenyl-4-(thiophen-3-yl)-1,4,5,6-tetrahydropyridine-2-thiolate
Compound characteristics
Compound ID: | 8001-1558 |
Compound Name: | rel-(4R,5S,6S)-5-(6-chloroquinolin-1-ium-1-yl)-3-cyano-6-hydroxy-6-phenyl-4-(thiophen-3-yl)-1,4,5,6-tetrahydropyridine-2-thiolate |
Molecular Weight: | 476.02 |
Molecular Formula: | C25 H18 Cl N3 O S2 |
Smiles: | [H][C@@]1(C(C#N)=C(N[C@@](c2ccccc2)([C@]1([H])[n+]1cccc2cc(ccc12)[Cl])O)[S-])c1ccsc1 |
Stereo: | RACEMIC MIXTURE (RELATIVE) |
logP: | 5.5186 |
logD: | 5.5186 |
logSw: | -5.9866 |
Hydrogen bond acceptors count: | 3 |
Hydrogen bond donors count: | 2 |
Polar surface area: | 45.556 |
InChI Key: | MVVRSFFRAZNNJG-JBRSBNLGSA-N |