N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Formula:C17H16N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C17H16N2O3S |
| Smiles | O=C(c1cc(CCCC2)c2s1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H16N2O3S/c20-17(16-8-12-3-1-2-4-15(12)23-16)19-18-9-11-5-6-13-14(7-11)22-10-21-13/h5-9H,1-4,10H2,(H,19,20) |
| InChIK | HOGYBKHGENLWPB-UHFFFAOYSA-N |
| TotalMolweight | 328.391 |
| Molweight | 328.391 |
| MonoisotopicMass | 328.088163 |
| CLogP | 4.4186 |
| CLogS | -5.644 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 244.73 |
| Relative PSA | 0.31206 |
| PolarSurfaceArea | 88.16 |
| Druglikeness | 0.78959 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
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