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 COc1ccc(CC2NCCc3c2[nH]c2cccc(SC)c32)cc1OC

InChI

InChI=1S/C21H24N2O2S/c1-24-17-8-7-13(12-18(17)25-2)11-16-21-14(9-10-22-16)20-15(23-21)5-4-6-19(20)26-3/h4-8,12,16,22-23H,9-11H2,1-3H3

InChIKey WTQRFZBRKKQJRF-UHFFFAOYSA-N

Molecular Weight

368.5