[3-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C21H13N4O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is a drug-like molecule.
| MolName | [3-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C21H13N4O3ClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1cc(/C=N\NC(c2nccnc2)=O)ccc1 |
| InChI | InChI=1S/C21H13ClN4O3S/c22-18-15-6-1-2-7-17(15)30-19(18)21(28)29-14-5-3-4-13(10-14)11-25-26-20(27)16-12-23-8-9-24-16/h1-12H,(H,26,27) |
| InChIK | VMGRIKPXKRBQKC-UHFFFAOYSA-N |
| TotalMolweight | 436.878 |
| Molweight | 436.878 |
| MonoisotopicMass | 436.039688 |
| CLogP | 4.2115 |
| CLogS | -5.71 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 317.98 |
| Relative PSA | 0.31873 |
| PolarSurfaceArea | 121.78 |
| 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 | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [3-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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