General Information of the Compound
Compound ID
CP0447328
Compound Name
2-(benzhydrylsulfinylmethyl)-3-chlorothiophene
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Structure
Formula
C18H15ClOS2
Molecular Weight
346.904
Canonical SMILES
[O-][S+](Cc1sccc1Cl)C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C18H15ClOS2/c19-16-11-12-21-17(16)13-22(20)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,18H,13H2
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InChIKey
BSRSVYCJTVSYKB-UHFFFAOYSA-N
Physicochemical Property
logP
5.4398
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
23.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 137649584
ChEMBL ID
CHEMBL4078378
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 = 4900 nM
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