≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
inhibition of hedgehog signaling and phosphodiesterase; inhibition of hedgehog signaling and phosphodiesterase.
| ALogP | 5.219 |
|---|---|
| Rotatable Bond | 5 |
| Pubchem Sid | 488191720 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488191720 |
| Canonical Smiles | CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)SC4=C2CCC4 |
| IUPAC Name | 10-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one |
| InChIKey | VCFUQXJBIOJXMV-UHFFFAOYSA-N |
| INCHI | 1S/C19H17ClN2O2S2/c1-2-22-18(24)16-13-4-3-5-15(13)26-17(16)21-19(22)25-10-14(23)11-6-8-12(20)9-7-11/h6-9H,2-5,10H2,1H3 |
| Isomeric SMILES | CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)SC4=C2CCC4 |
| PubChem CID | 1130540 |
| Molecular Weight | 404.93 |
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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Thienopyrimidines Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Pyrimidones Chlorobenzenes Aryl chlorides Thiophenes Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyl-phenylketone - Thienopyrimidine - Aryl thioether - Aryl alkyl ketone - Benzoyl - Pyrimidone - Alkylarylthioether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Thiophene - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 B2328075 | Certificate of Analysis | Dec 22, 2025 | W416937 |
| B2328074 | Certificate of Analysis | Dec 22, 2025 | W416937 |
| B2328073 | Certificate of Analysis | Dec 22, 2025 | W416937 |
| B2328070 | Certificate of Analysis | Dec 22, 2025 | W416937 |
| DMSO(mM) Max Solubility | 10 |
|---|---|
| Molecular Weight | 404.900 g/mol |
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 404.042 Da |
| Monoisotopic Mass | 404.042 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 606.000 |
| 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 |
