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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)N3CCN(CC3)CCO)SC4=C2CCC4 |
|---|---|
| IUPAC Name | 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one |
| InChIKey | XAJYNOITEXSYSF-UHFFFAOYSA-N |
| INCHI | 1S/C20H26N4O3S2/c1-2-6-24-19(27)17-14-4-3-5-15(14)29-18(17)21-20(24)28-13-16(26)23-9-7-22(8-10-23)11-12-25/h2,25H,1,3-13H2 |
| Molecular Weight | 434.600 |
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 | Alkylarylthioethers N-alkylpiperazines Pyrimidones Heteroaromatic compounds Tertiary carboxylic acid amides Thiophenes Amino acids and derivatives 1,2-aminoalcohols Lactams Trialkylamines Sulfenyl compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - Aryl thioether - Pyrimidone - N-alkylpiperazine - Alkylarylthioether - 1,4-diazinane - Piperazine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiophene - Amino acid or derivatives - Carboxamide group - Lactam - 1,2-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Sulfenyl compound - Alkanolamine - Thioether - Azacycle - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Alcohol - Organic nitrogen compound - Primary alcohol - 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 | 434.600 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 434.145 Da |
| Monoisotopic Mass | 434.145 Da |
| Topological Polar Surface Area | 130.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 681.000 |
| 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 |
![3-allyl-2-((2-(4-(2-hydroxyethyl)piperazin-1-yl)-2-oxoethyl)thio)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one , CAS No.315695-58-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)