(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
Formula:C19H12N3O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C19H12N3O4ClS |
| Smiles | N#C/C(/C(NCc1cccs1)=O)=C\c1ccc(-c(cc2)cc([N+]([O-])=O)c2Cl)o1 |
| InChI | InChI=1S/C19H12ClN3O4S/c20-16-5-3-12(9-17(16)23(25)26)18-6-4-14(27-18)8-13(10-21)19(24)22-11-15-2-1-7-28-15/h1-9H,11H2,(H,22,24) |
| InChIK | DISDVTQAVAJIFI-UHFFFAOYSA-N |
| TotalMolweight | 413.84 |
| Molweight | 413.84 |
| MonoisotopicMass | 413.023704 |
| CLogP | 3.1876 |
| CLogS | -6.252 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.89 |
| Relative PSA | 0.33546 |
| PolarSurfaceArea | 140.09 |
| Druglikeness | -3.9352 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide | 2 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
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