[3-[(Z)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C26H16N3O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C26H16N3O3ClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1cc(/C=N\NC(c2nc3ccccc3cc2)=O)ccc1 |
| InChI | InChI=1S/C26H16ClN3O3S/c27-23-19-9-2-4-11-22(19)34-24(23)26(32)33-18-8-5-6-16(14-18)15-28-30-25(31)21-13-12-17-7-1-3-10-20(17)29-21/h1-15H,(H,30,31) |
| InChIK | KCCGXODSGQXKGF-UHFFFAOYSA-N |
| TotalMolweight | 485.95 |
| Molweight | 485.95 |
| MonoisotopicMass | 485.060089 |
| CLogP | 6.5293 |
| CLogS | -8.006 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 353.82 |
| Relative PSA | 0.25544 |
| PolarSurfaceArea | 108.89 |
| Druglikeness | 5.3724 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [3-[(Z)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-(quinoline-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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