(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
Formula:C22H17N4O5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide |
| MolecularFormula | C22H17N4O5FS |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc(cc1)ccc1F |
| InChI | InChI=1S/C22H17FN4O5S/c23-15-4-6-17(7-5-15)32-21-18(22(29)27-9-2-1-3-19(27)26-21)11-14(12-24)20(28)25-16-8-10-33(30,31)13-16/h1-7,9,11,16H,8,10,13H2,(H,25,28)/t16-/m1/s1 |
| InChIK | DHJKXAXFYUSTGE-MRXNPFEDSA-N |
| TotalMolweight | 468.464 |
| Molweight | 468.464 |
| MonoisotopicMass | 468.090369 |
| CLogP | 0.6035 |
| CLogS | -4.9 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 334.04 |
| Relative PSA | 0.31356 |
| PolarSurfaceArea | 137.31 |
| Druglikeness | -3.1289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
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