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2D Structure
Also known as: Msc2360844, 1305267-37-1, Ioa244, Ioa-244, 6k8fc2tf54, Msc-2360844
Molecular Formula
C26H27FN4O5S
Molecular Weight
526.6  g/mol
InChI Key
NFHSJYKXENYICE-UHFFFAOYSA-N
FDA UNII
6K8FC2TF54

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone
2.1.2 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
2.1.3 InChI Key
NFHSJYKXENYICE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1COCCN1CC2=CC=C(C=C2)N3C4=C(CS(=O)(=O)C5=C4C=CC=C5F)C(=N3)C(=O)N6CCOCC6
2.2 Other Identifiers
2.2.1 UNII
6K8FC2TF54
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Msc2360844

2. 1305267-37-1

3. Ioa244

4. Ioa-244

5. 6k8fc2tf54

6. Msc-2360844

7. [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4h-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone

8. (6-fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-c)pyrazol-3-yl)-4-morpholinylmethanone

9. [6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinylmethanone

10. 6-fluoro-1-(4-((morpholin-4-yl)methyl)phenyl)-3-(morpholine-4-carbonyl)-1h,4h-5lambda6-thiochromeno(4,3-c)pyrazole-5,5-dione

11. 6-fluoro-1-{4-[(morpholin-4-yl)methyl]phenyl}-3-(morpholine-4-carbonyl)-1h,4h-5lambda6-thiochromeno[4,3-c]pyrazole-5,5-dione

12. Methanone, (6-fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-c)pyrazol-3-yl)-4-morpholinyl-

13. Methanone, [6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinyl-

14. Unii-6k8fc2tf54

15. Schembl12849

16. Chembl3683575

17. Bdbm169989

18. Nsc827886

19. Nsc-827886

20. Hy-135827

21. Cs-0114316

22. Us9073940, 339

2.4 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 526.6 g/mol
Molecular Formula C26H27FN4O5S
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass526.16861931 g/mol
Monoisotopic Mass526.16861931 g/mol
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