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NRX-252262

CAT: 0607-BA9140-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA9140-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2438637-61-5
Form
A solid
Molecular Formula
C23H17Cl2F3N2O4S
Molecular Weight
545.36
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

4-((2,6-dichlorophenyl)thio)-3-(5,6-dimethoxyisoindoline-2-carbonyl)-6-(trifluoromethyl)pyridin-2(1H)-one
CAS Number2438637-61-5
PubChem CID138319682
IUPAC Name4-(2,6-dichlorophenyl)sulfanyl-3-(5,6-dimethoxy-1,3-dihydroisoindole-2-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
Molecular FormulaC23H17Cl2F3N2O4S
Molecular Weight545.4
XLogP4.8
Topological Polar Surface Area93.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity886
SMILES
COC1=C(C=C2CN(CC2=C1)C(=O)C3=C(C=C(NC3=O)C(F)(F)F)SC4=C(C=CC=C4Cl)Cl)OC
InChI
InChI=1S/C23H17Cl2F3N2O4S/c1-33-15-6-11-9-30(10-12(11)7-16(15)34-2)22(32)19-17(8-18(23(26,27)28)29-21(19)31)35-20-13(24)4-3-5-14(20)25/h3-8H,9-10H2,1-2H3,(H,29,31)
InChIKey
SPAYLOCXFWJEBL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((2,6-dichlorophenyl)thio)-3-(5,6-dimethoxyisoindoline-2-carbonyl)-6-(trifluoromethyl)pyridin-2(1H)-one
CAS: 2438637-61-5
CID: 138319682
Formula: C23H17Cl2F3N2O4S
MW: 545.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.4
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass544.0238181
Monoisotopic Mass544.0238181
Topological Polar Surface Area93.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity886
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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