Identifier Cleaner

Convert between SMILES, InChI, InChIKey, and compound names. Supports PubChem name resolution as a fallback when the input is a common drug name.

Example: aspirin → CC(=O)Oc1ccccc1C(=O)O

Free Research Context Use this tool freely, then open the research home or demo workspace when you want project context.

Research home Demo workspace

Canonical SMILES Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1

InChI

InChI=1S/C17H16N4O4S2/c1-13-3-7-15(8-4-13)26(22,23)20-14-5-9-16(10-6-14)27(24,25)21-17-18-11-2-12-19-17/h2-12,20H,1H3,(H,18,19,21)

InChIKey TYHXOVYFQAXETR-UHFFFAOYSA-N

Molecular Weight

404.47