M8-B   Click here for help

GtoPdb Ligand ID: 6376

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 93.03
Molecular weight 396.15
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCN(C(=O)c1cccs1)Cc1ccc(c(c1)OC)OCc1ccccc1
Isomeric SMILES NCCN(C(=O)c1cccs1)Cc1ccc(c(c1)OC)OCc1ccccc1
InChI InChI=1S/C22H24N2O3S/c1-26-20-14-18(9-10-19(20)27-16-17-6-3-2-4-7-17)15-24(12-11-23)22(25)21-8-5-13-28-21/h2-10,13-14H,11-12,15-16,23H2,1H3
InChI Key UOGGWHBYFVBUIY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2-aminoethyl)-N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]thiophene-2-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL2442052
GtoPdb PubChem SID 178102994
PubChem CID 11675630
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