(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
Formula:C21H19N4OCl3S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide |
| MolecularFormula | C21H19N4OCl3S2 |
| Smiles | N#Cc1c(NC(N[C@H](C(Cl)(Cl)Cl)NC(/C=C/c2ccccc2)=O)=S)sc2c1CCCC2 |
| InChI | InChI=1S/C21H19Cl3N4OS2/c22-21(23,24)19(26-17(29)11-10-13-6-2-1-3-7-13)28-20(30)27-18-15(12-25)14-8-4-5-9-16(14)31-18/h1-3,6-7,10-11,19H,4-5,8-9H2,(H,26,29)(H2,27,28,30)/t19-/m1/s1 |
| InChIK | SAMARFHZEGYCIT-LJQANCHMSA-N |
| TotalMolweight | 513.9 |
| Molweight | 513.9 |
| MonoisotopicMass | 512.006582 |
| CLogP | 5.4641 |
| CLogS | -7.375 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 372.72 |
| Relative PSA | 0.29336 |
| PolarSurfaceArea | 137.28 |
| Druglikeness | -7.442 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
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