(E)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enamide
Formula:C19H21NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enamide |
| MolecularFormula | C19H21NO5S |
| Smiles | COc1ccc(/C=C/C(N(Cc2ccco2)C(CC2)CS2(=O)=O)=O)cc1 |
| InChI | InChI=1S/C19H21NO5S/c1-24-17-7-4-15(5-8-17)6-9-19(21)20(13-18-3-2-11-25-18)16-10-12-26(22,23)14-16/h2-9,11,16H,10,12-14H2,1H3/t16-/m1/s1 |
| InChIK | ROKUXZNKNKGJNB-MRXNPFEDSA-N |
| TotalMolweight | 375.444 |
| Molweight | 375.444 |
| MonoisotopicMass | 375.114044 |
| CLogP | 1.5946 |
| CLogS | -3.196 |
| H Acceptors | 6 |
| TotalSurfaceArea | 282.14 |
| Relative PSA | 0.24555 |
| PolarSurfaceArea | 85.2 |
| Druglikeness | -0.29881 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enamide | 2 - (E)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enamide
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