(E)-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
Formula:C27H24N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide |
| MolecularFormula | C27H24N3O4ClS |
| Smiles | C=CCN(CC(N(CCc1c2ccs1)C2c(cc1)ccc1Cl)=O)C(/C=C/c(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C27H24ClN3O4S/c1-2-15-29(25(32)12-5-19-3-10-22(11-4-19)31(34)35)18-26(33)30-16-13-24-23(14-17-36-24)27(30)20-6-8-21(28)9-7-20/h2-12,14,17,27H,1,13,15-16,18H2/t27-/m1/s1 |
| InChIK | LOGMNRAAIRVBFG-HHHXNRCGSA-N |
| TotalMolweight | 522.024 |
| Molweight | 522.024 |
| MonoisotopicMass | 521.117604 |
| CLogP | 4.9126 |
| CLogS | -5.681 |
| H Acceptors | 7 |
| TotalSurfaceArea | 388.99 |
| Relative PSA | 0.21584 |
| PolarSurfaceArea | 114.68 |
| Druglikeness | -3.6179 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide | 2 - (E)-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
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