(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxy-3,5-dinitrophenyl)prop-2-enamide
Formula:C19H13N5O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxy-3,5-dinitrophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxy-3,5-dinitrophenyl)prop-2-enamide |
| MolecularFormula | C19H13N5O6S |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)c1O |
| InChI | InChI=1S/C19H13N5O6S/c20-8-11(5-10-6-12(23(27)28)7-15(17(10)25)24(29)30)18(26)22-19-14(9-21)13-3-1-2-4-16(13)31-19/h5-7,25H,1-4H2,(H,22,26) |
| InChIK | UXYNRXNOPDKYFY-UHFFFAOYSA-N |
| TotalMolweight | 439.407 |
| Molweight | 439.407 |
| MonoisotopicMass | 439.058655 |
| CLogP | 1.848 |
| CLogS | -6.419 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 321.53 |
| Relative PSA | 0.45383 |
| PolarSurfaceArea | 216.79 |
| Druglikeness | -10.212 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxy-3,5-dinitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxy-3,5-dinitrophenyl)prop-2-enamide
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