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 | C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NCC3=CC=CC=N3)CCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O |
|---|---|
| IUPAC Name | 2-[[5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide |
| InChIKey | WIELRPMVQWFBQG-UHFFFAOYSA-N |
| INCHI | 1S/C31H26N6O3S/c38-27(33-19-22-11-4-5-17-32-22)20-41-31-35-34-26(37(31)23-12-2-1-3-13-23)16-8-18-36-29(39)24-14-6-9-21-10-7-15-25(28(21)24)30(36)40/h1-7,9-15,17H,8,16,18-20H2,(H,33,38) |
| Molecular Weight | 562.600 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Phenyl-1,2,4-triazoles Naphthalenes Alkylarylthioethers Pyridines and derivatives N-substituted carboxylic acid imides Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Phenyltriazole - Phenyl-1,2,4-triazole - Naphthalene - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Pyridine - Heteroaromatic compound - Azole - Carboxylic acid imide - 1,2,4-triazole - Triazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Thioether - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
| External Descriptors | Not available |
| Molecular Weight | 562.600 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 10 |
| Exact Mass | 562.179 Da |
| Monoisotopic Mass | 562.179 Da |
| Topological Polar Surface Area | 135.000 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 902.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-((5-(3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(pyridin-2-ylmethyl)acetamide - CAS No(325693-07-0) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/9/D938325.jpg)