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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O |
|---|---|
| IUPAC Name | 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propyl]benzo[de]isoquinoline-1,3-dione |
| InChIKey | INHOTBVBSSBNTF-UHFFFAOYSA-N |
| INCHI | 1S/C25H21N3O3S/c29-22-21-15-8-1-2-11-18(15)32-23(21)27-19(26-22)12-5-13-28-24(30)16-9-3-6-14-7-4-10-17(20(14)16)25(28)31/h3-4,6-7,9-10H,1-2,5,8,11-13H2,(H,26,27,29) |
| Molecular Weight | 443.5 |
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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 Thienopyrimidines Pyrimidones N-substituted carboxylic acid imides Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Naphthalene - Thienopyrimidine - Pyrimidone - Carboxylic acid imide, n-substituted - Pyrimidine - Benzenoid - Carboxylic acid imide - Thiophene - Heteroaromatic compound - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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 | 443.500 g/mol |
|---|---|
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 443.13 Da |
| Monoisotopic Mass | 443.13 Da |
| Topological Polar Surface Area | 107.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 814.000 |
| 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-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propyl]benzo[de]isoquinoline-1,3-dione , CAS No.326013-19-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)