General Information of the Compound
Compound ID
CP0197800
Compound Name
3-[5-(Trifluoroacetyl)thiophen-2-yl]benzoic Acid
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Structure
Formula
C13H7F3O3S
Molecular Weight
300.257
Canonical SMILES
OC(=O)c1cccc(c1)-c1ccc(s1)C(=O)C(F)(F)F
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InChI
InChI=1S/C13H7F3O3S/c14-13(15,16)11(17)10-5-4-9(20-10)7-2-1-3-8(6-7)12(18)19/h1-6H,(H,18,19)
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InChIKey
DXFINMGOOFFGSP-UHFFFAOYSA-N
Physicochemical Property
logP
3.8583
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
54.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 24896624
SID: 53780957
ChEMBL ID
CHEMBL569193
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
EC50 > 50000 nM
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