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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CCOC(=O)/C=C/CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1 |
|---|---|
| IUPAC Name | ethyl (E)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enoate |
| InChIKey | QWDCEDYBGJITRT-VMPITWQZSA-N |
| INCHI | 1S/C16H18N2O3S2/c1-2-21-12(19)8-5-9-22-16-17-14(20)13-10-6-3-4-7-11(10)23-15(13)18-16/h5,8H,2-4,6-7,9H2,1H3,(H,17,18,20)/b8-5+ |
| Peso molecular | 350.500 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Thienopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thienopyrimidines |
| Alternative Parents | Pyrimidones Fatty acid esters Alkylarylthioethers Thiophenes Heteroaromatic compounds Enoate esters Lactams Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - Aryl thioether - Fatty acid ester - Pyrimidone - Alkylarylthioether - Pyrimidine - Fatty acyl - Thiophene - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Lactam - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Peso molecular | 350.500 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 350.076 Da |
| Monoisotopic Mass | 350.076 Da |
| Topological Polar Surface Area | 121.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 535.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
![ethyl (E)-4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enoate , CAS No.324579-88-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)