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 | CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3CC5=CC=CC=C5)SCC4 |
|---|---|
| IUPAC Name | 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide |
| InChIKey | VBUSMYOJWTVVPF-UHFFFAOYSA-N |
| INCHI | 1S/C23H20N4O2S3/c1-14-7-8-16-18(11-14)32-22(24-16)26-19(28)13-31-23-25-17-9-10-30-20(17)21(29)27(23)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,26,28) |
| Molecular Weight | 480.600 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thienopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thienopyrimidines |
| Alternative Parents | Benzothiazoles N-arylamides Pyrimidones Alkylarylthioethers Benzene and substituted derivatives Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Thienopyrimidine - Aryl thioether - N-arylamide - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - 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 |
| Molecular Weight | 480.600 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 480.075 Da |
| Monoisotopic Mass | 480.075 Da |
| Topological Polar Surface Area | 154.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 811.000 |
| 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-benzyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide - CAS No(877618-79-6) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/B/9/B986113.jpg)