(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enamide
Formula:C26H17N3O2Cl2I2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]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-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enamide |
| MolecularFormula | C26H17N3O2Cl2I2S |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(cc1I)cc(I)c1OCc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C26H17Cl2I2N3O2S/c27-17-6-5-15(20(28)10-17)13-35-24-21(29)8-14(9-22(24)30)7-16(11-31)25(34)33-26-19(12-32)18-3-1-2-4-23(18)36-26/h5-10H,1-4,13H2,(H,33,34) |
| InChIK | YOSFNPLAXYKCOZ-UHFFFAOYSA-N |
| TotalMolweight | 760.212 |
| Molweight | 760.212 |
| MonoisotopicMass | 758.850797 |
| CLogP | 7.4712 |
| CLogS | -10.64 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 434.76 |
| Relative PSA | 0.18856 |
| PolarSurfaceArea | 114.15 |
| Druglikeness | -4.8719 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off