(E)-3-(3-nitrophenyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]prop-2-enamide
Formula:C16H16N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]prop-2-enamide |
| MolecularFormula | C16H16N2O3S2 |
| Smiles | [O-][N+](c1cccc(/C=C/C(NCCSCc2cccs2)=O)c1)=O |
| InChI | InChI=1S/C16H16N2O3S2/c19-16(17-8-10-22-12-15-5-2-9-23-15)7-6-13-3-1-4-14(11-13)18(20)21/h1-7,9,11H,8,10,12H2,(H,17,19) |
| InChIK | HUCPARLUGBTDIG-UHFFFAOYSA-N |
| TotalMolweight | 348.446 |
| Molweight | 348.446 |
| MonoisotopicMass | 348.060233 |
| CLogP | 2.4123 |
| CLogS | -4.717 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 267.11 |
| Relative PSA | 0.34731 |
| PolarSurfaceArea | 128.46 |
| Druglikeness | -3.0516 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(3-nitrophenyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]prop-2-enamide | 2 - (E)-3-(3-nitrophenyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off