2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C18H14N2OCl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C18H14N2OCl2S |
| Smiles | O=C1NC(/C=C/c(ccc(Cl)c2)c2Cl)=Nc2c1c(CCCC1)c1s2 |
| InChI | InChI=1S/C18H14Cl2N2OS/c19-11-7-5-10(13(20)9-11)6-8-15-21-17(23)16-12-3-1-2-4-14(12)24-18(16)22-15/h5-9H,1-4H2,(H,21,22,23) |
| InChIK | IOLCYDSSJQTOBU-UHFFFAOYSA-N |
| TotalMolweight | 377.294 |
| Molweight | 377.294 |
| MonoisotopicMass | 376.020387 |
| CLogP | 4.987 |
| CLogS | -6.299 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 266.52 |
| Relative PSA | 0.2115 |
| PolarSurfaceArea | 69.7 |
| Druglikeness | -0.26043 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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-(2,4-dichlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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