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SARS-CoV-2-IN-80

CAT: 0931-T87360-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87360-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
57341-12-5
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
SARS-CoV-2-IN-80 (compound 13), identified as a potent inhibitor of SARS-CoV-2 3CLpro, exhibits an IC50 value of 0.964 μM [1].
Smiles
O=C1C=2C(C(=O)C=C1SC3=CC=CC=C3)=CC=CC2
Molecular Formula
C16H10O2S
Molecular Weight
266.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,4-Naphthalenedione, 2-(phenylthio)-
CAS Number57341-12-5
PubChem CID622329
IUPAC Name2-phenylsulfanylnaphthalene-1,4-dione
Molecular FormulaC16H10O2S
Molecular Weight266.3
XLogP3.6
Topological Polar Surface Area59.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity407
SMILES
C1=CC=C(C=C1)SC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H10O2S/c17-14-10-15(19-11-6-2-1-3-7-11)16(18)13-9-5-4-8-12(13)14/h1-10H
InChIKey
YRZIOOUBKJSECZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Naphthalenedione, 2-(phenylthio)-
CAS: 57341-12-5
CID: 622329
Formula: C16H10O2S
MW: 266.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.3
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass266.04015073
Monoisotopic Mass266.04015073
Topological Polar Surface Area59.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity407
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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