General Information of the Compound
Compound ID
CP0410585
Compound Name
2-[bis(4-chlorophenyl)methylsulfinylmethyl]thiophene
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Structure
Formula
C18H14Cl2OS2
Molecular Weight
381.349
Canonical SMILES
[O-][S+](Cc1cccs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C18H14Cl2OS2/c19-15-7-3-13(4-8-15)18(14-5-9-16(20)10-6-14)23(21)12-17-2-1-11-22-17/h1-11,18H,12H2
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InChIKey
MUVXPRHGDURMFX-UHFFFAOYSA-N
Physicochemical Property
logP
6.0932
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
23.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 137633195
ChEMBL ID
CHEMBL4066469
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7200 nM
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