[(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino] thiophene-2-carboxylate
Formula:C20H13NO2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino] thiophene-2-carboxylate is not a drug-like molecule.
| MolName | [(Z)-[4-(2-phenylethynyl)phenyl]methylideneamino] thiophene-2-carboxylate |
| MolecularFormula | C20H13NO2S |
| Smiles | O=C(c1cccs1)O/N=C\c(cc1)ccc1C#Cc1ccccc1 |
| InChI | InChI=1S/C20H13NO2S/c22-20(19-7-4-14-24-19)23-21-15-18-12-10-17(11-13-18)9-8-16-5-2-1-3-6-16/h1-7,10-15H |
| InChIK | PVTASXJPVIDZBC-UHFFFAOYSA-N |
| TotalMolweight | 331.394 |
| Molweight | 331.394 |
| MonoisotopicMass | 331.066699 |
| CLogP | 5.9687 |
| CLogS | -4.817 |
| H Acceptors | 3 |
| TotalSurfaceArea | 271.03 |
| Relative PSA | 0.2026 |
| PolarSurfaceArea | 66.9 |
| Druglikeness | -4.3058 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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