3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C27H19N4O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C27H19N4O3ClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C27H19ClN4O3S/c28-24-20-8-4-5-9-23(20)36-26(24)27(33)30-29-15-18-16-32(19-6-2-1-3-7-19)31-25(18)17-10-11-21-22(14-17)35-13-12-34-21/h1-11,14-16H,12-13H2,(H,30,33) |
| InChIK | WTSKYWLTTJZZQK-UHFFFAOYSA-N |
| TotalMolweight | 514.992 |
| Molweight | 514.992 |
| MonoisotopicMass | 514.086638 |
| CLogP | 5.6266 |
| CLogS | -7.501 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 374.45 |
| Relative PSA | 0.2516 |
| PolarSurfaceArea | 105.98 |
| Druglikeness | -0.25706 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide | 2 - 3-chloro-N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
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