2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C25H22N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is not a drug-like molecule.
| MolName | 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C25H22N2O2S |
| Smiles | O=C1NC(/C=C/c(cc2)ccc2OCc2ccccc2)=Nc2c1c(CCCC1)c1s2 |
| InChI | InChI=1S/C25H22N2O2S/c28-24-23-20-8-4-5-9-21(20)30-25(23)27-22(26-24)15-12-17-10-13-19(14-11-17)29-16-18-6-2-1-3-7-18/h1-3,6-7,10-15H,4-5,8-9,16H2,(H,26,27,28) |
| InChIK | BXVHEEBUJCRXDI-UHFFFAOYSA-N |
| TotalMolweight | 414.528 |
| Molweight | 414.528 |
| MonoisotopicMass | 414.140198 |
| CLogP | 5.1231 |
| CLogS | -6.168 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 319.2 |
| Relative PSA | 0.20793 |
| PolarSurfaceArea | 78.93 |
| Druglikeness | -0.49198 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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