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SARS-CoV-2 3CLpro-IN-16

CAT: 1410-M37246-01Size: 1 EachDry Ice: NoHazardous: No
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Description
SARS-CoV-2 3CLpro-IN-16 is a covalent inhibitor of SARS-CoV-2 3CLpro activity, exerting its effect by forming a covalent bond with Cys145.
CAS Number
352659-40-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
294.37
Molecular Formula
C17H14N2OS
Notes
Research use only, not for human use.
Receptor
SARS-CoV

Chemical Information

SARS-CoV-2 3CLpro-IN-16
CAS Number352659-40-6
PubChem CID1909653
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] thiocyanate
Molecular FormulaC17H14N2OS
Molecular Weight294.4
XLogP3.9
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity406
SMILES
C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CSC#N
InChI
InChI=1S/C17H14N2OS/c18-12-21-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-8H,9-11H2
InChIKey
BWJPRMXKIWYPAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2 3CLpro-IN-16
CAS: 352659-40-6
CID: 1909653
Formula: C17H14N2OS
MW: 294.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.4
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass294.08268425
Monoisotopic Mass294.08268425
Topological Polar Surface Area69.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-155979-01SARS-CoV-2 3CLpro-IN-16
HY-146998-01SARS-CoV-2 3CLpro-IN-2
HY-147805SARS-CoV-2 3CLpro-IN-4
HY-157966SARS-CoV-2 3CLpro-IN-23
HY-161919SARS-CoV-2 3CLpro-IN-25
HY-155186SARS-CoV-2 3CLpro-IN-19
HY-172906SARS-CoV-2 3CLpro-IN-32
HY-170357SARS-CoV-2 3CLpro-IN-28
T209008-01SARS-CoV-2 3CLpro-IN-22
T72364-01SARS-CoV-2 3CLpro-IN-5

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