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 COc1cc(S(=O)(=O)N(C)c2ccc3c(c2)c(C#N)cn3C)cc(OC)c1OC

InChI

InChI=1S/C20H21N3O5S/c1-22-12-13(11-21)16-8-14(6-7-17(16)22)23(2)29(24,25)15-9-18(26-3)20(28-5)19(10-15)27-4/h6-10,12H,1-5H3

InChIKey VGLCDUCPNCROHD-UHFFFAOYSA-N

Molecular Weight

415.47