(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)prop-2-enamide
Formula:C21H22NO3ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)prop-2-enamide |
| MolecularFormula | C21H22NO3ClS |
| Smiles | O=C(/C=C/c(cccc1)c1Cl)N(CCc1ccccc1)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C21H22ClNO3S/c22-20-9-5-4-8-18(20)10-11-21(24)23(19-13-15-27(25,26)16-19)14-12-17-6-2-1-3-7-17/h1-11,19H,12-16H2/t19-/m0/s1 |
| InChIK | ZLIVIQQKSIVCQM-IBGZPJMESA-N |
| TotalMolweight | 403.929 |
| Molweight | 403.929 |
| MonoisotopicMass | 403.100891 |
| CLogP | 3.512 |
| CLogS | -4.344 |
| H Acceptors | 4 |
| TotalSurfaceArea | 299.37 |
| Relative PSA | 0.15088 |
| PolarSurfaceArea | 62.83 |
| Druglikeness | 0.53377 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)prop-2-enamide | 2 - (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)prop-2-enamide
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