(7E)-7-benzylidene-2-benzylsulfanyl-4-phenyl-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
Formula:C29H22N2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(7E)-7-benzylidene-2-benzylsulfanyl-4-phenyl-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile is not a drug-like molecule.
| MolName | (7E)-7-benzylidene-2-benzylsulfanyl-4-phenyl-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile |
| MolecularFormula | C29H22N2S |
| Smiles | N#Cc(c(SCc1ccccc1)nc1c2CC/C1=C\c1ccccc1)c2-c1ccccc1 |
| InChI | InChI=1S/C29H22N2S/c30-19-26-27(23-14-8-3-9-15-23)25-17-16-24(18-21-10-4-1-5-11-21)28(25)31-29(26)32-20-22-12-6-2-7-13-22/h1-15,18H,16-17,20H2 |
| InChIK | ULUYMMFZEHEIJN-UHFFFAOYSA-N |
| TotalMolweight | 430.574 |
| Molweight | 430.574 |
| MonoisotopicMass | 430.150368 |
| CLogP | 6.5779 |
| CLogS | -8.08 |
| H Acceptors | 2 |
| TotalSurfaceArea | 342.99 |
| Relative PSA | 0.12251 |
| PolarSurfaceArea | 61.98 |
| Druglikeness | -5.02 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (7E)-7-benzylidene-2-benzylsulfanyl-4-phenyl-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile | 2 - (7E)-7-benzylidene-2-benzylsulfanyl-4-phenyl-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
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