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 Nc1nccc(-c2csc(COc3ccc(Cl)cc3)n2)n1

InChI InChI=1S/C14H11ClN4OS/c15-9-1-3-10(4-2-9)20-7-13-18-12(8-21-13)11-5-6-17-14(16)19-11/h1-6,8H,7H2,(H2,16,17,19)

InChIKey OYTBVELMXRGSBN-UHFFFAOYSA-N

Molecular Weight

318.79