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(CC2=C(C(C3=C(N2)N=C(NC3=O)SCC4=CC=CC=C4)C5=CC=C(C=C5)OC)C(=O)C1)C |
|---|---|
| IUPAC Name | 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione |
| InChIKey | TTZUDXORABLPAE-UHFFFAOYSA-N |
| INCHI | 1S/C27H27N3O3S/c1-27(2)13-19-22(20(31)14-27)21(17-9-11-18(33-3)12-10-17)23-24(28-19)29-26(30-25(23)32)34-15-16-7-5-4-6-8-16/h4-12,21H,13-15H2,1-3H3,(H2,28,29,30,32) |
| Molecular Weight | 473.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Phenylquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylquinolines |
| Alternative Parents | Pyridopyrimidines Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Alkylarylthioethers Cyclohexenones Secondary alkylarylamines Pyrimidones Pyridines and derivatives Heteroaromatic compounds Vinylogous amides Sulfenyl compounds Enamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylquinoline - Pyridopyrimidine - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Cyclohexenone - Alkylarylthioether - Pyrimidone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Ketone - Sulfenyl compound - Secondary amine - Azacycle - Thioether - Enamine - Ether - Amine - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 473.600 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 473.177 Da |
| Monoisotopic Mass | 473.177 Da |
| Topological Polar Surface Area | 105.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 937.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione , CAS No.328021-59-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)