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Methiothepin maleate

CAT: 0607-B6362-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6362-50Size:50 mg
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Description
5-HT antagonist
CAS Number
19728-88-2
Product Name Alternative
(R)-1-methyl-4-(8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine maleate
Field of Research
GPCR G protein 5-HT Receptor
Purity
0.98
Solubility
insoluble in H2O; insoluble in EtOH; ≥142.4 mg/mL in DMSO
Smiles
CN1CCN(CC1)[C@@H](C2=C3)CC4=CC=CC=C4SC2=CC=C3SC.OC(/C=C\C(O)=O)=O
Molecular Formula
C20H24N2S2·C4H4O4
Molecular Weight
472.62
Shipping Conditions
Room Temperature
Storage Conditions
Store at RT.

Chemical Information

Methiothepin Maleate

Methiothepin maleate is a maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a serotonergic antagonist and a dopaminergic antagonist. It contains a methiothepin(2+).

CAS Number19728-88-2
PubChem CID5358812
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Molecular FormulaC24H28N2O4S2
Molecular Weight472.6
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity529
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C20H24N2S2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
IWDBEHWZGDSFHR-BTJKTKAUSA-N
Chemical Structure
2D Structure
2D structure of Methiothepin Maleate
CAS: 19728-88-2
CID: 5358812
Formula: C24H28N2O4S2
MW: 472.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass472.14904973
Monoisotopic Mass472.14904973
Topological Polar Surface Area132 Ų
Heavy Atom Count32
Formal Charge0
Complexity529
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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