(E)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)-3-thiophen-2-ylprop-2-enamide
Formula:C19H19N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C19H19N3O2S2 |
| Smiles | O=C(/C=C/c1cccs1)NC(N(CC(C1)CN23)CC1C3=CC=CC2=O)=S |
| InChI | InChI=1S/C19H19N3O2S2/c23-17(7-6-15-3-2-8-26-15)20-19(25)21-10-13-9-14(12-21)16-4-1-5-18(24)22(16)11-13/h1-8,13-14H,9-12H2,(H,20,23,25) |
| InChIK | DKBPNSNKESPGAW-UHFFFAOYSA-N |
| TotalMolweight | 385.511 |
| Molweight | 385.511 |
| MonoisotopicMass | 385.091867 |
| CLogP | 2.5159 |
| CLogS | -3.319 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 286.72 |
| Relative PSA | 0.32436 |
| PolarSurfaceArea | 112.98 |
| Druglikeness | 4.6812 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| Amides | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)-3-thiophen-2-ylprop-2-enamide
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