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MRS4458

CAT: 0931-T24498-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T24498-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2225834-49-9
Target
Endogenous Metabolite, Others
Related Pathways
Others, Metabolism
Bioactivity
MRS4458 is an effective inhibitor of the P2Y14 Receptor.
Smiles
O=C(O)C1=CC(N2N=NC(C3=CC=C(C(F)(F)F)C=C3)=C2)=CC(C4=CC=C(C(NCCCN)=O)S4)=C1
Molecular Formula
C24H20F3N5O3S
Molecular Weight
515.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid
CAS Number2225834-49-9
PubChem CID134611895
IUPAC Name3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.5
XLogP1.5
Topological Polar Surface Area151
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity768
SMILES
C1=CC(=CC=C1C2=CN(N=N2)C3=CC(=CC(=C3)C(=O)O)C4=CC=C(S4)C(=O)NCCCN)C(F)(F)F
InChI
InChI=1S/C24H20F3N5O3S/c25-24(26,27)17-4-2-14(3-5-17)19-13-32(31-30-19)18-11-15(10-16(12-18)23(34)35)20-6-7-21(36-20)22(33)29-9-1-8-28/h2-7,10-13H,1,8-9,28H2,(H,29,33)(H,34,35)
InChIKey
VYXSDIPOJBFWHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid
CAS: 2225834-49-9
CID: 134611895
Formula: C24H20F3N5O3S
MW: 515.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.5
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass515.12389518
Monoisotopic Mass515.12389518
Topological Polar Surface Area151 Ų
Heavy Atom Count36
Formal Charge0
Complexity768
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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