[2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
Formula:C27H22N2O3F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate is not a drug-like molecule.
| MolName | [2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate |
| MolecularFormula | C27H22N2O3F2S |
| Smiles | O=C(COC(c1cccs1)=O)N(C(C1CCC2)c(cc3)ccc3F)N=C1/C2=C/c(cc1)ccc1F |
| InChI | InChI=1S/C27H22F2N2O3S/c28-20-10-6-17(7-11-20)15-19-3-1-4-22-25(19)30-31(26(22)18-8-12-21(29)13-9-18)24(32)16-34-27(33)23-5-2-14-35-23/h2,5-15,22,26H,1,3-4,16H2 |
| InChIK | MFDPXYFFGCZQOX-UHFFFAOYSA-N |
| TotalMolweight | 492.545 |
| Molweight | 492.545 |
| MonoisotopicMass | 492.131919 |
| CLogP | 5.4826 |
| CLogS | -6.113 |
| H Acceptors | 5 |
| TotalSurfaceArea | 357.94 |
| Relative PSA | 0.19975 |
| PolarSurfaceArea | 87.21 |
| Druglikeness | 1.9738 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - [2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate | 2 - [2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off