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Methiothepin methanesulfonate

CAT: 0013-GTR19210758-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210758-01Size:25 mg
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Description
Methiothepin methanesulfonate is a small molecule inhibitor of Hepatitis C Virus (HCV) infection. It functions by specifically targeting the viral E2 glycoprotein, thereby blocking both cell-free infection and direct cell-to-cell transmission of the virus in vitro.
CAS Number
51482-89-4
Smiles
S (C) (=O) (=O) O.S (C) C=1C=C2C (CC=3C (SC2=CC1) =CC=CC3) N4CCN (C) CC4
Molecular Formula
C20H24N2S2.xCH4O3S
Molecular Weight
452.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methiothepin Mesylate
CAS Number51482-89-4
PubChem CID3039995
IUPAC Namemethanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Molecular FormulaC21H28N2O3S3
Molecular Weight452.7
Topological Polar Surface Area120
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity503
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O
InChI
InChI=1S/C20H24N2S2.CH4O3S/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;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)
InChIKey
CZMDZGZYKOGLJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methiothepin Mesylate
CAS: 51482-89-4
CID: 3039995
Formula: C21H28N2O3S3
MW: 452.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass452.12620628
Monoisotopic Mass452.12620628
Topological Polar Surface Area120 Ų
Heavy Atom Count29
Formal Charge0
Complexity503
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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