(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
Formula:C23H13N3O4Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile |
| MolecularFormula | C23H13N3O4Cl2S |
| Smiles | N#C/C(/S(c(cc1)ccc1Cl)(=O)=O)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc(cccc1)c1Cl |
| InChI | InChI=1S/C23H13Cl2N3O4S/c24-15-8-10-16(11-9-15)33(30,31)17(14-26)13-18-22(32-20-6-2-1-5-19(20)25)27-21-7-3-4-12-28(21)23(18)29/h1-13H |
| InChIK | KQTQRGYRTIRLQM-UHFFFAOYSA-N |
| TotalMolweight | 498.345 |
| Molweight | 498.345 |
| MonoisotopicMass | 497.000381 |
| CLogP | 3.4809 |
| CLogS | -7.494 |
| H Acceptors | 7 |
| TotalSurfaceArea | 348.8 |
| Relative PSA | 0.23005 |
| PolarSurfaceArea | 108.21 |
| Druglikeness | 0.26237 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | polar activated DB |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile | 2 - (E)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
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