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SEW 2871

CAT: 0607-B7001-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7001-10Size:10 mg
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Description
sphingosine-1-phosphate 1 (S1P1) receptor agonist
CAS Number
256414-75-2
Product Name Alternative
5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole
Field of Research
GPCR G protein S1P receptor inhibitor
Purity
0.9993
Form
A solid
Solubility
insoluble in H2O; ≥22 mg/mL in EtOH with ultrasonic; ≥22.05 mg/mL in DMSO with gentle warming and ultrasonic
Smiles
FC(F)(C1=C(C2=CC=CC=C2)C=C(C3=NC(C4=CC=CC(C(F)(F)F)=C4)=NO3)S1)F
Molecular Formula
C20H10F6N2OS
Molecular Weight
440.36
Shipping Conditions
Room Temperature
Storage Conditions
Store at RT.

Chemical Information

Sew2871

5-[4-phenyl-5-(trifluoromethyl)-2-thiophenyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is a ring assembly and an oxadiazole.

CAS Number256414-75-2
PubChem CID4077460
IUPAC Name5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
Molecular FormulaC20H10F6N2OS
Molecular Weight440.4
XLogP6.6
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity583
SMILES
C1=CC=C(C=C1)C2=C(SC(=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
InChIKey
OYMNPJXKQVTQTR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sew2871
CAS: 256414-75-2
CID: 4077460
Formula: C20H10F6N2OS
MW: 440.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
XLogP36.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass440.04180309
Monoisotopic Mass440.04180309
Topological Polar Surface Area67.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity583
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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