General Information of the Compound
Compound ID
CP0454680
Compound Name
(4-methoxyphenyl)-(2-pentyl-1-benzothiophen-3-yl)methanone
    Show/Hide
Structure
Formula
C21H22O2S
Molecular Weight
338.472
Canonical SMILES
CCCCCc1sc2ccccc2c1C(=O)c1ccc(OC)cc1
    Show/Hide
InChI
InChI=1S/C21H22O2S/c1-3-4-5-10-19-20(17-8-6-7-9-18(17)24-19)21(22)15-11-13-16(23-2)14-12-15/h6-9,11-14H,3-5,10H2,1-2H3
    Show/Hide
InChIKey
GGJMSWYYQFRHNN-UHFFFAOYSA-N
Physicochemical Property
logP
5.8736
Rotatable Bonds
7
Heavy Atom Count
24
Polar Areas
26.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 134137271
ChEMBL ID
CHEMBL3891003
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 1200 nM
   TI
   LI
   LO
   TS
2
Ki = 300 nM
   TI
   LI
   LO
   TS