(2-chloropyridin-3-yl)-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
Formula:C22H18N3OClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-chloropyridin-3-yl)-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is not a drug-like molecule.
| MolName | (2-chloropyridin-3-yl)-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone |
| MolecularFormula | C22H18N3OClS2 |
| Smiles | O=C(c1cccnc1Cl)N(C(C1CCC2)c3cccs3)N=C1/C2=C/c1cccs1 |
| InChI | InChI=1S/C22H18ClN3OS2/c23-21-17(8-2-10-24-21)22(27)26-20(18-9-4-12-29-18)16-7-1-5-14(19(16)25-26)13-15-6-3-11-28-15/h2-4,6,8-13,16,20H,1,5,7H2 |
| InChIK | FYXLQXOSGHZHJY-UHFFFAOYSA-N |
| TotalMolweight | 439.99 |
| Molweight | 439.99 |
| MonoisotopicMass | 439.057979 |
| CLogP | 5.2922 |
| CLogS | -5.296 |
| H Acceptors | 4 |
| TotalSurfaceArea | 313.85 |
| Relative PSA | 0.25423 |
| PolarSurfaceArea | 102.04 |
| Druglikeness | 2.2223 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (2-chloropyridin-3-yl)-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone | 2 - (2-chloropyridin-3-yl)-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off