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 | C=CCN1C(=O)C2=C(N=C1SC(CCO)C(=O)NCC3=CC=CO3)SC4=C2CCC4 |
|---|---|
| IUPAC Name | N-(furan-2-ylmethyl)-4-hydroxy-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]butanamide |
| InChIKey | VZLYKWDWDDUGPC-UHFFFAOYSA-N |
| INCHI | 1S/C21H23N3O4S2/c1-2-9-24-20(27)17-14-6-3-7-15(14)29-19(17)23-21(24)30-16(8-10-25)18(26)22-12-13-5-4-11-28-13/h2,4-5,11,16,25H,1,3,6-10,12H2,(H,22,26) |
| Molecular Weight | 445.600 |
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 | Pyrimidones Alkylarylthioethers N-acyl amines Thiophenes Furans Heteroaromatic compounds Secondary carboxylic acid amides Lactams Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Primary alcohols |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - Aryl thioether - Pyrimidone - Alkylarylthioether - Fatty amide - N-acyl-amine - Pyrimidine - Fatty acyl - Furan - Heteroaromatic compound - Thiophene - Carboxamide group - Lactam - Secondary carboxylic acid amide - Oxacycle - Sulfenyl compound - Azacycle - Thioether - Carboxylic acid derivative - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Alcohol - Organic oxide - Hydrocarbon derivative - 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 | 445.600 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Exact Mass | 445.113 Da |
| Monoisotopic Mass | 445.113 Da |
| Topological Polar Surface Area | 149.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 704.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![N-[(furan-2-yl)methyl]-4-hydroxy-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}butanamide , CAS No.446278-62-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)