N-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Formula:C27H22N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C27H22N4O2S |
| Smiles | O=C(c1cc(CCCC2)c2s1)N/N=C\c1cn(-c2ccccc2)nc1-c1cc(cccc2)c2o1 |
| InChI | InChI=1S/C27H22N4O2S/c32-27(25-15-19-9-5-7-13-24(19)34-25)29-28-16-20-17-31(21-10-2-1-3-11-21)30-26(20)23-14-18-8-4-6-12-22(18)33-23/h1-4,6,8,10-12,14-17H,5,7,9,13H2,(H,29,32) |
| InChIK | CBRDXHZEGUSSTP-UHFFFAOYSA-N |
| TotalMolweight | 466.564 |
| Molweight | 466.564 |
| MonoisotopicMass | 466.146346 |
| CLogP | 5.7688 |
| CLogS | -7.297 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 356.24 |
| Relative PSA | 0.24792 |
| PolarSurfaceArea | 100.66 |
| Druglikeness | 1.8767 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
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