(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
Formula:C22H18N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-oxo-2-phenoxypyrido[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-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide |
| MolecularFormula | C22H18N4O5S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc1ccccc1 |
| InChI | InChI=1S/C22H18N4O5S/c23-13-15(20(27)24-16-9-11-32(29,30)14-16)12-18-21(31-17-6-2-1-3-7-17)25-19-8-4-5-10-26(19)22(18)28/h1-8,10,12,16H,9,11,14H2,(H,24,27)/t16-/m1/s1 |
| InChIK | CHHYBXRHVBQENI-MRXNPFEDSA-N |
| TotalMolweight | 450.474 |
| Molweight | 450.474 |
| MonoisotopicMass | 450.099791 |
| CLogP | 0.5027 |
| CLogS | -4.586 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 327.69 |
| Relative PSA | 0.31963 |
| PolarSurfaceArea | 137.31 |
| Druglikeness | -2.0812 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
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