(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
Formula:C19H13N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide |
| MolecularFormula | C19H13N4O3ClS |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(cc1)cc([N+]([O-])=O)c1Cl |
| InChI | InChI=1S/C19H13ClN4O3S/c20-15-6-5-11(8-16(15)24(26)27)7-12(9-21)18(25)23-19-14(10-22)13-3-1-2-4-17(13)28-19/h5-8H,1-4H2,(H,23,25) |
| InChIK | OVJVVOUXTWPRDT-UHFFFAOYSA-N |
| TotalMolweight | 412.856 |
| Molweight | 412.856 |
| MonoisotopicMass | 412.039688 |
| CLogP | 3.7213 |
| CLogS | -6.991 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.93 |
| Relative PSA | 0.33363 |
| PolarSurfaceArea | 150.74 |
| Druglikeness | -10.173 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide | 2 - (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off