(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
Formula:C25H17N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide |
| MolecularFormula | C25H17N5O5S |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1cn(-c2ccccc2)nc1-c1cccs1 |
| InChI | InChI=1S/C25H17N5O5S/c26-14-16(25(31)27-19-12-21-22(35-9-8-34-21)13-20(19)30(32)33)11-17-15-29(18-5-2-1-3-6-18)28-24(17)23-7-4-10-36-23/h1-7,10-13,15H,8-9H2,(H,27,31) |
| InChIK | LPMLAAXFBOAGLM-UHFFFAOYSA-N |
| TotalMolweight | 499.506 |
| Molweight | 499.506 |
| MonoisotopicMass | 499.09504 |
| CLogP | 2.988 |
| CLogS | -5.846 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 369.76 |
| Relative PSA | 0.3426 |
| PolarSurfaceArea | 163.23 |
| Druglikeness | -10.285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
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