methiothepin   Click here for help

GtoPdb Ligand ID: 89

Synonyms: methiothepine
Compound class: Synthetic organic
Comment: The structure of the INN-assigned compound metitepine is a racemic mixture of two enantiomers. The structure shown here does not specifiy stereochemistry and represents the mixture.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 57.08
Molecular weight 356.14
XLogP 4.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CSc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)C
Isomeric SMILES CSc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)C
InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChI Key RLJFTICUTYVZDG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-methyl-4-(8-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
International Nonproprietary Names Click here for help
INN number INN
3207 metitepine
Synonyms Click here for help
methiothepine
Database Links Click here for help
BindingDB Ligand 50122812
CAS Registry No. 20229-30-5 (source: Scifinder)
ChEBI CHEBI:64203
ChEMBL Ligand CHEMBL93240
GtoPdb PubChem SID 135650584
PubChem CID 4106
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Wikipedia Metitepine