≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
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 | CC(=C)CN1C(=O)C2=C(N=C1SCC(=O)C3=CC=CS3)SC4=C2CCCC4 |
|---|---|
| IUPAC Name | 3-(2-methylprop-2-enyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| InChIKey | XAKJIQPEGSCYIP-UHFFFAOYSA-N |
| INCHI | 1S/C20H20N2O2S3/c1-12(2)10-22-19(24)17-13-6-3-4-7-15(13)27-18(17)21-20(22)26-11-14(23)16-8-5-9-25-16/h5,8-9H,1,3-4,6-7,10-11H2,2H3 |
| Isomeric SMILES | CC(=C)CN1C(=O)C2=C(N=C1SCC(=O)C3=CC=CS3)SC4=C2CCCC4 |
| Molecular Weight | 416.58 |
| Reaxy-Rn | 29527000 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29527000&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thienopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thienopyrimidines |
| Alternative Parents | Aryl alkyl ketones Pyrimidones Alkylarylthioethers Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Pyrimidone - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Thiophene - Ketone - Lactam - Thioether - Azacycle - Sulfenyl compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | 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 |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 8.33, Max Conc. mM: 20 |
|---|---|
| Molecular Weight | 416.600 g/mol |
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 416.069 Da |
| Monoisotopic Mass | 416.069 Da |
| Topological Polar Surface Area | 132.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 666.000 |
| 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 |
