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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 | C=CCN1C(=O)C2=C(N=C1SCC(=O)NCCC3=CC=CC=C3)SC4=C2CCC4 |
|---|---|
| IUPAC Name | 2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2-phenylethyl)acetamide |
| InChIKey | WNEGCYVKFGQOOG-UHFFFAOYSA-N |
| INCHI | 1S/C22H23N3O2S2/c1-2-13-25-21(27)19-16-9-6-10-17(16)29-20(19)24-22(25)28-14-18(26)23-12-11-15-7-4-3-5-8-15/h2-5,7-8H,1,6,9-14H2,(H,23,26) |
| Molecular Weight | 425.6 |
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 | Pyrimidones Alkylarylthioethers Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - Aryl thioether - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - 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 | 425.600 g/mol |
|---|---|
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Exact Mass | 425.123 Da |
| Monoisotopic Mass | 425.123 Da |
| Topological Polar Surface Area | 115.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 662.000 |
| 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-{[12-oxo-11-(prop-2-en-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}-N-(2-phenylethyl)acetamide , CAS No.315710-47-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)