ethyl 5-acetyloxy-2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate
Formula:C23H22N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
ethyl 5-acetyloxy-2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate is a drug-like molecule.
| MolName | ethyl 5-acetyloxy-2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate |
| MolecularFormula | C23H22N2O5S |
| Smiles | CCOC(c1c(CSc2nc(C)c(C)c(C)c2C#N)oc(cc2)c1cc2OC(C)=O)=O |
| InChI | InChI=1S/C23H22N2O5S/c1-6-28-23(27)21-17-9-16(29-15(5)26)7-8-19(17)30-20(21)11-31-22-18(10-24)13(3)12(2)14(4)25-22/h7-9H,6,11H2,1-5H3 |
| InChIK | FFKQUBIIFNXLMG-UHFFFAOYSA-N |
| TotalMolweight | 438.503 |
| Molweight | 438.503 |
| MonoisotopicMass | 438.124943 |
| CLogP | 4.4504 |
| CLogS | -6.766 |
| H Acceptors | 7 |
| TotalSurfaceArea | 339.59 |
| Relative PSA | 0.30098 |
| PolarSurfaceArea | 127.72 |
| Druglikeness | -7.3361 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 10 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - ethyl 5-acetyloxy-2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate | 2 - ethyl 5-acetyloxy-2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate
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