(4R)-5-acetyl-4-(4-bromophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
Formula:C23H19N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4R)-5-acetyl-4-(4-bromophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile is a drug-like molecule.
| MolName | (4R)-5-acetyl-4-(4-bromophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile |
| MolecularFormula | C23H19N2O2BrS |
| Smiles | CC(C([C@H]1c(cc2)ccc2Br)=C(C)NC(SCC(c2ccccc2)=O)=C1C#N)=O |
| InChI | InChI=1S/C23H19BrN2O2S/c1-14-21(15(2)27)22(17-8-10-18(24)11-9-17)19(12-25)23(26-14)29-13-20(28)16-6-4-3-5-7-16/h3-11,22,26H,13H2,1-2H3/t22-/m0/s1 |
| InChIK | KKZXUZAALXCCRM-QFIPXVFZSA-N |
| TotalMolweight | 467.386 |
| Molweight | 467.386 |
| MonoisotopicMass | 466.035059 |
| CLogP | 4.7962 |
| CLogS | -6.493 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 320.93 |
| Relative PSA | 0.21372 |
| PolarSurfaceArea | 95.26 |
| Druglikeness | -3.8396 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4R)-5-acetyl-4-(4-bromophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile | 2 - (4R)-5-acetyl-4-(4-bromophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off