(E)-3-(4-bromophenyl)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)prop-2-enamide
Formula:C21H20N3O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(4-bromophenyl)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-bromophenyl)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)prop-2-enamide |
| MolecularFormula | C21H20N3O2BrS |
| Smiles | O=C(/C=C/c(cc1)ccc1Br)NC(N(CC(C1)CN23)CC1C3=CC=CC2=O)=S |
| InChI | InChI=1S/C21H20BrN3O2S/c22-17-7-4-14(5-8-17)6-9-19(26)23-21(28)24-11-15-10-16(13-24)18-2-1-3-20(27)25(18)12-15/h1-9,15-16H,10-13H2,(H,23,26,28) |
| InChIK | SDFDJNSQTCCFRD-UHFFFAOYSA-N |
| TotalMolweight | 458.379 |
| Molweight | 458.379 |
| MonoisotopicMass | 457.045958 |
| CLogP | 3.3745 |
| CLogS | -4.143 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 309.41 |
| Relative PSA | 0.23477 |
| PolarSurfaceArea | 84.74 |
| Druglikeness | 1.6192 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-3-(4-bromophenyl)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)prop-2-enamide | 2 - (E)-3-(4-bromophenyl)-N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)prop-2-enamide
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