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MSC2360844

CAT: 0926-FCC26737-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FCC26737-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1305267-37-1
Smiles
C1COCCN1CC2=CC=C (C=C2) N3C4=C (CS (=O) (=O) C5=C4C=CC=C5F) C (=N3) C (=O) N6CCOCC6
Molecular Formula
C26H27FN4O5S
Molecular Weight
526.6 g/mol
Controlled
No

Chemical Information

Msc-2360844
CAS Number1305267-37-1
PubChem CID66580799
IUPAC Name[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
Molecular FormulaC26H27FN4O5S
Molecular Weight526.6
XLogP1.3
Topological Polar Surface Area102
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity914
SMILES
C1COCCN1CC2=CC=C(C=C2)N3C4=C(CS(=O)(=O)C5=C4C=CC=C5F)C(=N3)C(=O)N6CCOCC6
InChI
InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2
InChIKey
NFHSJYKXENYICE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Msc-2360844
CAS: 1305267-37-1
CID: 66580799
Formula: C26H27FN4O5S
MW: 526.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.6
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass526.16861931
Monoisotopic Mass526.16861931
Topological Polar Surface Area102 Ų
Heavy Atom Count37
Formal Charge0
Complexity914
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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CatalogName
GTR19176612-01MSC2360844
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