2-phenacylsulfanyl-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
Formula:C25H20N2OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-phenacylsulfanyl-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is not a drug-like molecule.
| MolName | 2-phenacylsulfanyl-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile |
| MolecularFormula | C25H20N2OS |
| Smiles | N#Cc1c(/C=C\c2ccccc2)c(CCC2)c2nc1SCC(c1ccccc1)=O |
| InChI | InChI=1S/C25H20N2OS/c26-16-22-20(15-14-18-8-3-1-4-9-18)21-12-7-13-23(21)27-25(22)29-17-24(28)19-10-5-2-6-11-19/h1-6,8-11,14-15H,7,12-13,17H2 |
| InChIK | IOOVLMRWJAPIHT-UHFFFAOYSA-N |
| TotalMolweight | 396.513 |
| Molweight | 396.513 |
| MonoisotopicMass | 396.129633 |
| CLogP | 5.1953 |
| CLogS | -6.735 |
| H Acceptors | 3 |
| TotalSurfaceArea | 316.53 |
| Relative PSA | 0.17395 |
| PolarSurfaceArea | 79.05 |
| Druglikeness | -7.0492 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-phenacylsulfanyl-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile | 2 - 2-phenacylsulfanyl-4-[(Z)-2-phenylethenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off