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 | C1CC2=C(C1)SC3=C2C(=O)NC(=N3)SCC4=CC=C(C=C4)C(=O)NCCCO |
|---|---|
| IUPAC Name | N-(3-hydroxypropyl)-4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]benzamide |
| InChIKey | JJKIJBUJTUDHFP-UHFFFAOYSA-N |
| INCHI | 1S/C20H21N3O3S2/c24-10-2-9-21-17(25)13-7-5-12(6-8-13)11-27-20-22-18(26)16-14-3-1-4-15(14)28-19(16)23-20/h5-8,24H,1-4,9-11H2,(H,21,25)(H,22,23,26) |
| Molecular Weight | 415.500 |
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 | Benzamides Benzoyl derivatives Pyrimidones Alkylarylthioethers Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Lactams Sulfenyl compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzamide - Benzoic acid or derivatives - Thienopyrimidine - Aryl thioether - Benzoyl - Pyrimidone - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Thiophene - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Alkanolamine - Sulfenyl compound - Thioether - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary alcohol - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organic oxide - 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 | 415.500 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 415.102 Da |
| Monoisotopic Mass | 415.102 Da |
| Topological Polar Surface Area | 144.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 622.000 |
| 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 |
![N-(3-hydroxypropyl){4-[(4-oxo(3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4, 5-b]thiophen-2-ylthio))methyl]phenyl}carboxamide , CAS No.433700-37-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)