(E)-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
Formula:C19H13N3O2ClFS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide |
| MolecularFormula | C19H13N3O2ClFS2 |
| Smiles | O=C(/C=C/c(cc1)ccc1F)NC(NNC(c(sc1c2cccc1)c2Cl)=O)=S |
| InChI | InChI=1S/C19H13ClFN3O2S2/c20-16-13-3-1-2-4-14(13)28-17(16)18(26)23-24-19(27)22-15(25)10-7-11-5-8-12(21)9-6-11/h1-10H,(H,23,26)(H2,22,24,25,27) |
| InChIK | MDZCOXUEROBIML-UHFFFAOYSA-N |
| TotalMolweight | 433.914 |
| Molweight | 433.914 |
| MonoisotopicMass | 433.012172 |
| CLogP | 3.7572 |
| CLogS | -6.624 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 314.42 |
| Relative PSA | 0.3461 |
| PolarSurfaceArea | 130.56 |
| Druglikeness | 1.2476 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | 3-halo-enone; thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (E)-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide | 2 - (E)-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
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