for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC=CC=C1C2C(C(=O)NC(=C2C#N)SCC3=CC=CC4=CC=CC=C43)C(=O)OC |
|---|---|
| IUPAC Name | methyl 5-cyano-4-(2-methylphenyl)-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate |
| InChIKey | MFWSLHYPMJUUSZ-UHFFFAOYSA-N |
| INCHI | 1S/C26H22N2O3S/c1-16-8-3-5-12-19(16)22-21(14-27)25(28-24(29)23(22)26(30)31-2)32-15-18-11-7-10-17-9-4-6-13-20(17)18/h3-13,22-23H,15H2,1-2H3,(H,28,29) |
| Molecular Weight | 442.500 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | Toluenes Tetrahydropyridines 1,3-dicarbonyl compounds Methyl esters Secondary carboxylic acid amides Lactams Ketene acetals Sulfenyl compounds Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Naphthalene - Tetrahydropyridine - Toluene - Monocyclic benzene moiety - Hydropyridine - 1,3-dicarbonyl compound - Methyl ester - Carboxamide group - Carboxylic acid ester - Ketene acetal or derivatives - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organosulfur compound - Cyanide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
| External Descriptors | Not available |
| Molecular Weight | 442.500 g/mol |
|---|---|
| XLogP3 | 4.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 442.135 Da |
| Monoisotopic Mass | 442.135 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 800.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
