EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
| Formula | C20H21N3O5S2 |
| Net Charge | 0 |
| Average Mass | 447.538 |
| Monoisotopic Mass | 447.09226 |
| SMILES | CCOC(=O)c1cnn(CCOC(=O)Cc2cccs2)c1NC(=O)Cc1cccs1 |
| InChI | InChI=1S/C20H21N3O5S2/c1-2-27-20(26)16-13-21-23(7-8-28-18(25)12-15-6-4-10-30-15)19(16)22-17(24)11-14-5-3-9-29-14/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,22,24) |
| InChIKey | MAHQKZVKHHRXNA-UHFFFAOYSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 1-[2-(1-oxo-2-thiophen-2-ylethoxy)ethyl]-5-[(1-oxo-2-thiophen-2-ylethyl)amino]-4-pyrazolecarboxylic acid ethyl ester (CHEBI:107792) is a pyrazoles (CHEBI:26410) |
| Manual Xrefs | Databases |
|---|---|
| LSM-19169 | LINCS |