General Information of the Compound
Compound ID
CP0425434
Compound Name
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-methylsulfanylthiophene-2-carboxylate
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Structure
Formula
C19H21NO2S2
Molecular Weight
359.516
Canonical SMILES
CCOC(=O)c1sc(SC)c(C#N)c1-c1ccc(cc1)C(C)(C)C
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InChI
InChI=1S/C19H21NO2S2/c1-6-22-17(21)16-15(14(11-20)18(23-5)24-16)12-7-9-13(10-8-12)19(2,3)4/h7-10H,6H2,1-5H3
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InChIKey
ITBKXYIQENUVSN-UHFFFAOYSA-N
Physicochemical Property
logP
5.48288
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
50.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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).

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PubChem ID
CID: 44416703
ChEMBL ID
CHEMBL384175
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: PT01829, Glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 3000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03593, Glutamate receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 3000 nM
   TI
   LI
   LO
   TS