2-[(E)-2-(2-chlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C18H15N2OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-(2-chlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(2-chlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C18H15N2OClS |
| Smiles | O=C1NC(/C=C/c(cccc2)c2Cl)=Nc2c1c(CCCC1)c1s2 |
| InChI | InChI=1S/C18H15ClN2OS/c19-13-7-3-1-5-11(13)9-10-15-20-17(22)16-12-6-2-4-8-14(12)23-18(16)21-15/h1,3,5,7,9-10H,2,4,6,8H2,(H,20,21,22) |
| InChIK | OIIURNCTDFKWPU-UHFFFAOYSA-N |
| TotalMolweight | 342.849 |
| Molweight | 342.849 |
| MonoisotopicMass | 342.05936 |
| CLogP | 4.381 |
| CLogS | -5.563 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 251.1 |
| Relative PSA | 0.22449 |
| PolarSurfaceArea | 69.7 |
| Druglikeness | -0.26043 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-(2-chlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 2-[(E)-2-(2-chlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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