(4E)-2-phenyl-3-thiophen-2-yl-4-(thiophen-2-ylmethylidene)-3,3a,5,6,7,8-hexahydrocyclohepta[c]pyrazole
Formula:C23H22N2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-2-phenyl-3-thiophen-2-yl-4-(thiophen-2-ylmethylidene)-3,3a,5,6,7,8-hexahydrocyclohepta[c]pyrazole is not a drug-like molecule.
| MolName | (4E)-2-phenyl-3-thiophen-2-yl-4-(thiophen-2-ylmethylidene)-3,3a,5,6,7,8-hexahydrocyclohepta[c]pyrazole |
| MolecularFormula | C23H22N2S2 |
| Smiles | C(CC/C(/C1C2c3cccs3)=C\c3cccs3)CC1=NN2c1ccccc1 |
| InChI | InChI=1S/C23H22N2S2/c1-2-9-18(10-3-1)25-23(21-13-7-15-27-21)22-17(16-19-11-6-14-26-19)8-4-5-12-20(22)24-25/h1-3,6-7,9-11,13-16,22-23H,4-5,8,12H2 |
| InChIK | IIQDJKCPBKIREC-UHFFFAOYSA-N |
| TotalMolweight | 390.574 |
| Molweight | 390.574 |
| MonoisotopicMass | 390.122438 |
| CLogP | 6.3815 |
| CLogS | -5.625 |
| H Acceptors | 2 |
| TotalSurfaceArea | 295.68 |
| Relative PSA | 0.18865 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -0.60133 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (4E)-2-phenyl-3-thiophen-2-yl-4-(thiophen-2-ylmethylidene)-3,3a,5,6,7,8-hexahydrocyclohepta[c]pyrazole | 2 - (4E)-2-phenyl-3-thiophen-2-yl-4-(thiophen-2-ylmethylidene)-3,3a,5,6,7,8-hexahydrocyclohepta[c]pyrazole
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