(E)-N-[4-[2-(2,4-dichlorophenoxy)phenyl]-6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3,5-triazin-2-yl]-3-thiophen-2-ylprop-2-enamide
Formula:C29H19N5O3Cl2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-N-[4-[2-(2,4-dichlorophenoxy)phenyl]-6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3,5-triazin-2-yl]-3-thiophen-2-ylprop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[4-[2-(2,4-dichlorophenoxy)phenyl]-6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3,5-triazin-2-yl]-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C29H19N5O3Cl2S2 |
| Smiles | O=C(/C=C/c1cccs1)Nc1nc(-c(cccc2)c2Oc(ccc(Cl)c2)c2Cl)nc(NC(/C=C/c2cccs2)=O)n1 |
| InChI | InChI=1S/C29H19Cl2N5O3S2/c30-18-9-12-24(22(31)17-18)39-23-8-2-1-7-21(23)27-34-28(32-25(37)13-10-19-5-3-15-40-19)36-29(35-27)33-26(38)14-11-20-6-4-16-41-20/h1-17H,(H2,32,33,34,35,36,37,38) |
| InChIK | UMZJRKLICXVSCJ-UHFFFAOYSA-N |
| TotalMolweight | 620.54 |
| Molweight | 620.54 |
| MonoisotopicMass | 619.030634 |
| CLogP | 7.6489 |
| CLogS | -11.229 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 452.72 |
| Relative PSA | 0.29296 |
| PolarSurfaceArea | 162.58 |
| Druglikeness | 1.6952 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.43902 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 1 |
| Symmetricatoms | 12 |
| Amides | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-N-[4-[2-(2,4-dichlorophenoxy)phenyl]-6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3,5-triazin-2-yl]-3-thiophen-2-ylprop-2-enamide | 2 - (E)-N-[4-[2-(2,4-dichlorophenoxy)phenyl]-6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3,5-triazin-2-yl]-3-thiophen-2-ylprop-2-enamide
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