[3-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C31H23N2O5ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C31H23N2O5ClS |
| Smiles | O=C(COc(cc1)ccc1OCc1ccccc1)N/N=C\c1cccc(OC(c(sc2c3cccc2)c3Cl)=O)c1 |
| InChI | InChI=1S/C31H23ClN2O5S/c32-29-26-11-4-5-12-27(26)40-30(29)31(36)39-25-10-6-9-22(17-25)18-33-34-28(35)20-38-24-15-13-23(14-16-24)37-19-21-7-2-1-3-8-21/h1-18H,19-20H2,(H,34,35) |
| InChIK | GNZGNUNCNMHYMZ-UHFFFAOYSA-N |
| TotalMolweight | 571.052 |
| Molweight | 571.052 |
| MonoisotopicMass | 570.10162 |
| CLogP | 7.0823 |
| CLogS | -8.397 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 427.74 |
| Relative PSA | 0.23241 |
| PolarSurfaceArea | 114.46 |
| Druglikeness | 5.3832 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 11 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [3-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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