2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
Formula:C22H21N3O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethoxyphenyl)acetamide is a drug-like molecule.
| MolName | 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethoxyphenyl)acetamide |
| MolecularFormula | C22H21N3O3S |
| Smiles | Cc1cc(C)c(cc(c(SCC(Nc(ccc(OC)c2)c2OC)=O)n2)C#N)c2c1 |
| InChI | InChI=1S/C22H21N3O3S/c1-13-7-14(2)17-9-15(11-23)22(25-19(17)8-13)29-12-21(26)24-18-6-5-16(27-3)10-20(18)28-4/h5-10H,12H2,1-4H3,(H,24,26) |
| InChIK | XBLOVNIUPOBDKI-UHFFFAOYSA-N |
| TotalMolweight | 407.493 |
| Molweight | 407.493 |
| MonoisotopicMass | 407.130362 |
| CLogP | 3.8167 |
| CLogS | -5.636 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 317.59 |
| Relative PSA | 0.27243 |
| PolarSurfaceArea | 109.54 |
| Druglikeness | -2.8871 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethoxyphenyl)acetamide | 2 - 2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
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