2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C22H17N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C22H17N5O3S2 |
| Smiles | [O-][N+](c(cc(/C=C/C(N1)=Nc(sc2c3CCCC2)c3C1=O)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C22H17N5O3S2/c28-20-19-14-4-1-2-5-16(14)31-21(19)26-18(25-20)9-7-13-6-8-17(15(12-13)27(29)30)32-22-23-10-3-11-24-22/h3,6-12H,1-2,4-5H2,(H,25,26,28) |
| InChIK | DYZSSQJKXAFTFE-UHFFFAOYSA-N |
| TotalMolweight | 463.541 |
| Molweight | 463.541 |
| MonoisotopicMass | 463.07728 |
| CLogP | 3.3534 |
| CLogS | -5.838 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 334.12 |
| Relative PSA | 0.37777 |
| PolarSurfaceArea | 166.6 |
| Druglikeness | -5.3483 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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