General Information of the Compound
Compound ID
CP0425249
Compound Name
methyl 2-(morpholine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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Structure
Formula
C15H20N2O4S
Molecular Weight
324.402
Canonical SMILES
COC(=O)c1c(NC(=O)N2CCOCC2)sc2CCCCc12
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InChI
InChI=1S/C15H20N2O4S/c1-20-14(18)12-10-4-2-3-5-11(10)22-13(12)16-15(19)17-6-8-21-9-7-17/h2-9H2,1H3,(H,16,19)
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InChIKey
IDCGVEDNHURSIS-UHFFFAOYSA-N
Physicochemical Property
logP
2.2776
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
67.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 71020062
ChEMBL ID
CHEMBL4468403
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)  1
1
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)  1
1
Ki = 2494.08 nM
   TI
   LI
   LO
   TS