GRI977143   Click here for help

GtoPdb Ligand ID: 6580

Synonyms: GRI-977143
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 81.44
Molecular weight 375.09
XLogP 5.84
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=Cc1ccccc1SCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
Isomeric SMILES O=Cc1ccccc1SCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
InChI InChI=1S/C22H17NO3S/c24-14-16-6-1-2-11-19(16)27-13-5-12-23-21(25)17-9-3-7-15-8-4-10-18(20(15)17)22(23)26/h1-4,6-11,14H,5,12-13H2
InChI Key IYUOFUODBWFCBK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzaldehyde
Synonyms Click here for help
GRI-977143
Database Links Click here for help
CAS Registry No. 325850-81-5 (source: SciFinder)
GtoPdb PubChem SID 178103194
PubChem CID 73755227
Search Google for chemical match using the InChIKey IYUOFUODBWFCBK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IYUOFUODBWFCBK
Search UniChem for chemical match using the InChIKey IYUOFUODBWFCBK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IYUOFUODBWFCBK