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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 | C1CN(CCN1CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C5=C(C6=CC=CC=C6S5)Cl |
|---|---|
| IUPAC Name | 2-[2-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione |
| InChIKey | OQBUTRBDGOTUEZ-UHFFFAOYSA-N |
| INCHI | 1S/C27H22ClN3O3S/c28-23-18-7-1-2-10-21(18)35-24(23)27(34)30-14-11-29(12-15-30)13-16-31-25(32)19-8-3-5-17-6-4-9-20(22(17)19)26(31)33/h1-10H,11-16H2 |
| Molecular Weight | 504 |
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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 | Naphthalenes 1-benzothiophenes Thiophene carboxamides 2-heteroaryl carboxamides N-alkylpiperazines Aryl chlorides N-substituted carboxylic acid imides Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Organochlorides Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Naphthalene - 1-benzothiophene - Benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - N-alkylpiperazine - Aryl chloride - Benzenoid - Carboxylic acid imide, n-substituted - Piperazine - 1,4-diazinane - Aryl halide - Heteroaromatic compound - Vinylogous halide - Thiophene - Tertiary carboxylic acid amide - Carboxylic acid imide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - 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 | 504.000 g/mol |
|---|---|
| XLogP3 | 5.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 503.107 Da |
| Monoisotopic Mass | 503.107 Da |
| Topological Polar Surface Area | 89.200 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 820.000 |
| 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-[2-[4-(3-Chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione , CAS No.324044-67-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)