(E)-3-(2H-chromen-3-yl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
Formula:C17H16N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2H-chromen-3-yl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2H-chromen-3-yl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide |
| MolecularFormula | C17H16N2O4S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\C1=Cc(cccc2)c2OC1 |
| InChI | InChI=1S/C17H16N2O4S/c18-9-14(17(20)19-15-5-6-24(21,22)11-15)8-12-7-13-3-1-2-4-16(13)23-10-12/h1-4,7-8,15H,5-6,10-11H2,(H,19,20)/t15-/m1/s1 |
| InChIK | CHUNHUPABYBPDJ-OAHLLOKOSA-N |
| TotalMolweight | 344.39 |
| Molweight | 344.39 |
| MonoisotopicMass | 344.083078 |
| CLogP | 1.0535 |
| CLogS | -3.107 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 252.72 |
| Relative PSA | 0.30326 |
| PolarSurfaceArea | 104.64 |
| Druglikeness | -2.644 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-(2H-chromen-3-yl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide | 2 - (E)-3-(2H-chromen-3-yl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
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