(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide
Formula:C12H12N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C12H12N2O3S2 |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\c1cccs1 |
| InChI | InChI=1S/C12H12N2O3S2/c13-7-9(6-11-2-1-4-18-11)12(15)14-10-3-5-19(16,17)8-10/h1-2,4,6,10H,3,5,8H2,(H,14,15)/t10-/m1/s1 |
| InChIK | WILHBDUDJYKATA-SNVBAGLBSA-N |
| TotalMolweight | 296.37 |
| Molweight | 296.37 |
| MonoisotopicMass | 296.028933 |
| CLogP | 0.5099 |
| CLogS | -2.817 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 213.69 |
| Relative PSA | 0.40713 |
| PolarSurfaceArea | 123.65 |
| Druglikeness | -2.4264 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off