[2-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 2-bromobenzoate
Formula:C22H13O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 2-bromobenzoate is not a drug-like molecule.
| MolName | [2-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 2-bromobenzoate |
| MolecularFormula | C22H13O3BrS |
| Smiles | O=C(c(cccc1)c1Br)Oc1c(/C=C2/Sc(cccc3)c3C2=O)cccc1 |
| InChI | InChI=1S/C22H13BrO3S/c23-17-10-4-2-8-15(17)22(25)26-18-11-5-1-7-14(18)13-20-21(24)16-9-3-6-12-19(16)27-20/h1-13H |
| InChIK | BSCRUMQIWGFJPQ-UHFFFAOYSA-N |
| TotalMolweight | 437.312 |
| Molweight | 437.312 |
| MonoisotopicMass | 435.976876 |
| CLogP | 5.2254 |
| CLogS | -7.06 |
| H Acceptors | 3 |
| TotalSurfaceArea | 285.61 |
| Relative PSA | 0.18756 |
| PolarSurfaceArea | 68.67 |
| Druglikeness | -0.46654 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - [2-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 2-bromobenzoate | 2 - [2-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 2-bromobenzoate
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