≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light Ships Wet ice Check lot-specific COA for exact specifications.
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 | CCOC1=CC=C(C=C1)NC(=O)CN2C3=C(C4=C(S3)CN(CC4)C(=O)C)C(=O)N(C2=O)CC5=CC=CC=C5 |
|---|---|
| IUPAC Name | 2-(11-acetyl-4-benzyl-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(4-ethoxyphenyl)acetamide |
| InChIKey | YKJDMJLUMXISKF-UHFFFAOYSA-N |
| INCHI | 1S/C28H28N4O5S/c1-3-37-21-11-9-20(10-12-21)29-24(34)17-32-27-25(22-13-14-30(18(2)33)16-23(22)38-27)26(35)31(28(32)36)15-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,29,34) |
| Molecular Weight | 532.600 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 | Anilides Phenoxy compounds Phenol ethers N-arylamides Pyrimidones Alkyl aryl ethers Vinylogous amides Thiophenes Tertiary carboxylic acid amides Acetamides Heteroaromatic compounds Ureas Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Pyrimidone - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiophene - Acetamide - Vinylogous amide - Secondary carboxylic acid amide - Lactam - Urea - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - 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 | 532.600 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 532.178 Da |
| Monoisotopic Mass | 532.178 Da |
| Topological Polar Surface Area | 128.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 904.000 |
| 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-(7-acetyl-3-benzyl-2,4-dioxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-1(2H)-yl)-N-(4-ethoxyphenyl)acetamide - ≥98% CAS No(902903-59-7) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/A/9/A974334.jpg)