General Information of the Compound
Compound ID
CP0458144
Compound Name
(4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone
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Structure
Formula
C20H20O2S
Molecular Weight
324.445
Canonical SMILES
COc1ccc(cc1)C(=O)c1c(CC(C)C)sc2ccccc12
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InChI
InChI=1S/C20H20O2S/c1-13(2)12-18-19(16-6-4-5-7-17(16)23-18)20(21)14-8-10-15(22-3)11-9-14/h4-11,13H,12H2,1-3H3
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InChIKey
NUKDGSLJWZKBDN-UHFFFAOYSA-N
Physicochemical Property
logP
5.3394
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
26.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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).

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PubChem ID
CID: 134155966
ChEMBL ID
CHEMBL3960083
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 = 7600 nM
   TI
   LI
   LO
   TS
2
Ki = 4600 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 = 700 nM
   TI
   LI
   LO
   TS
2
Ki = 100 nM
   TI
   LI
   LO
   TS