[3-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C28H18N3O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[3-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C28H18N3O4ClS |
| Smiles | O=C(C(N/N=C\c1cccc(OC(c(sc2c3cccc2)c3Cl)=O)c1)=O)Nc1cccc2ccccc12 |
| InChI | InChI=1S/C28H18ClN3O4S/c29-24-21-12-3-4-14-23(21)37-25(24)28(35)36-19-10-5-7-17(15-19)16-30-32-27(34)26(33)31-22-13-6-9-18-8-1-2-11-20(18)22/h1-16H,(H,31,33)(H,32,34) |
| InChIK | VJBWHINBXSIDBZ-UHFFFAOYSA-N |
| TotalMolweight | 527.987 |
| Molweight | 527.987 |
| MonoisotopicMass | 527.070654 |
| CLogP | 6.296 |
| CLogS | -8.686 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 384.27 |
| Relative PSA | 0.27041 |
| PolarSurfaceArea | 125.1 |
| Druglikeness | 4.648 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide; 3-halo-enone |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - [3-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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