compound 5 [PMID: 18754614]   Click here for help

GtoPdb Ligand ID: 3081

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 1
Rotatable bonds 2
Topological polar surface area 60.94
Molecular weight 275.1
XLogP 1.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN1CCOC(C1)(O)c1ccc(cc1)c1cccs1
Isomeric SMILES CN1CCOC(C1)(O)c1ccc(cc1)c1cccs1
InChI InChI=1S/C15H17NO2S/c1-16-8-9-18-15(17,11-16)13-6-4-12(5-7-13)14-3-2-10-19-14/h2-7,10,17H,8-9,11H2,1H3
InChI Key KXFMAIULBLABNA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-methyl-2-[4-(thiophen-2-yl)phenyl]morpholin-2-ol
Database Links Click here for help
ChEMBL Ligand CHEMBL449619
GtoPdb PubChem SID 135649801
PubChem CID 25108103
Search Google for chemical match using the InChIKey KXFMAIULBLABNA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KXFMAIULBLABNA
Search UniChem for chemical match using the InChIKey KXFMAIULBLABNA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KXFMAIULBLABNA