2-[(4-chlorophenyl)methylsulfanyl]-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
Formula:C24H19N2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(4-chlorophenyl)methylsulfanyl]-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is not a drug-like molecule.
| MolName | 2-[(4-chlorophenyl)methylsulfanyl]-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile |
| MolecularFormula | C24H19N2ClS |
| Smiles | N#Cc1c(/C=C\c2ccccc2)c(CCC2)c2nc1SCc(cc1)ccc1Cl |
| InChI | InChI=1S/C24H19ClN2S/c25-19-12-9-18(10-13-19)16-28-24-22(15-26)20(21-7-4-8-23(21)27-24)14-11-17-5-2-1-3-6-17/h1-3,5-6,9-14H,4,7-8,16H2 |
| InChIK | PITZERBXSKLCMI-UHFFFAOYSA-N |
| TotalMolweight | 402.948 |
| Molweight | 402.948 |
| MonoisotopicMass | 402.095745 |
| CLogP | 6.2349 |
| CLogS | -7.504 |
| H Acceptors | 2 |
| TotalSurfaceArea | 314.2 |
| Relative PSA | 0.13374 |
| PolarSurfaceArea | 61.98 |
| Druglikeness | -7.8053 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(4-chlorophenyl)methylsulfanyl]-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile | 2 - 2-[(4-chlorophenyl)methylsulfanyl]-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
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