General Information of the Compound
Compound ID
CP0568711
Compound Name
ethyl 2-[(4-methylphenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
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Structure
Formula
C18H20N2O3S
Molecular Weight
344.436
Canonical SMILES
CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc2CCCc12
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InChI
InChI=1S/C18H20N2O3S/c1-3-23-17(21)15-13-5-4-6-14(13)24-16(15)20-18(22)19-12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3,(H2,19,20,22)
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InChIKey
SFGHSVWYEBSQBS-UHFFFAOYSA-N
Physicochemical Property
logP
4.36592
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
67.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 19165566
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: PT04438, Toll-like receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000546 HEK-Blue hTLR2 Homo sapiens (Human)  1
1
EC50 = 12100 nM
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