General Information of the Compound
Compound ID
CP0406183
Compound Name
5-oxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
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Structure
Formula
C12H8O3S2
Molecular Weight
264.327
Canonical SMILES
OC(=O)c1cc2C[S+]([O-])c3ccccc3-c2s1
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InChI
InChI=1S/C12H8O3S2/c13-12(14)9-5-7-6-17(15)10-4-2-1-3-8(10)11(7)16-9/h1-5H,6H2,(H,13,14)
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InChIKey
PMOFXYJOFKKKPH-UHFFFAOYSA-N
Physicochemical Property
logP
2.7345
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
60.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 127027982
ChEMBL ID
CHEMBL3758532
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: PT06380, Palmitoleoyl-protein carboxylesterase NOTUM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000131 HEK293-F Homo sapiens (Human)  1
1
EC50 = 1185 nM
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   LI
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Protein ID: PT05574, Palmitoleoyl-protein carboxylesterase NOTUM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000131 HEK293-F Homo sapiens (Human)  1
1
EC50 = 2309 nM
   TI
   LI
   LO
   TS