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 CCOC(=O)c1c(NCCN(CC)CC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O

InChI

InChI=1S/C25H30N4O3S/c1-4-27(5-2)18-17-26-22-21(24(31)32-6-3)23(30)29(20-15-11-8-12-16-20)25(33)28(22)19-13-9-7-10-14-19/h7-16,26H,4-6,17-18H2,1-3H3

InChIKey ZZOJPMIFUQERIH-UHFFFAOYSA-N

Molecular Weight

466.61