(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
Formula:C26H20N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide |
| MolecularFormula | C26H20N4O4S |
| Smiles | N#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C\c(cccc1)c1OCc1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C26H20N4O4S/c27-14-19(25(31)29-26-22(15-28)21-9-2-4-11-24(21)35-26)13-18-7-1-3-10-23(18)34-16-17-6-5-8-20(12-17)30(32)33/h1,3,5-8,10,12-13H,2,4,9,11,16H2,(H,29,31) |
| InChIK | YTDQOGNXOVHNRK-UHFFFAOYSA-N |
| TotalMolweight | 484.535 |
| Molweight | 484.535 |
| MonoisotopicMass | 484.120526 |
| CLogP | 4.4634 |
| CLogS | -7.596 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 375.03 |
| Relative PSA | 0.29971 |
| PolarSurfaceArea | 159.97 |
| Druglikeness | -10.383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide | 2 - (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
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