N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

C24H27FN4O6S3 — CID 135936707

IUPACN-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C(C3CCCC3)CN(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C24H27FN4O6S3/c1-37(32,33)26-10-16-13-36-23-21(16)38(34,35)28-22(27-23)19-20(30)18(15-4-2-3-5-15)12-29(24(19)31)11-14-6-8-17(25)9-7-14/h6-9,13,15,18,26,30H,2-5,10-12H2,1H3,(H,27,28)
InChIKeyKFUZJXCGYJRUHS-UHFFFAOYSA-N
MW582.70 g/mol
LogP3.11
Rot. Bonds7

About N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 135936707) has the molecular formula C24H27FN4O6S3 and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
PubChem CID135936707
Molecular FormulaC24H27FN4O6S3
Molecular Weight582.70 g/mol
Exact Mass582.11
IUPAC NameN-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C(C3CCCC3)CN(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C24H27FN4O6S3/c1-37(32,33)26-10-16-13-36-23-21(16)38(34,35)28-22(27-23)19-20(30)18(15-4-2-3-5-15)12-29(24(19)31)11-14-6-8-17(25)9-7-14/h6-9,13,15,18,26,30H,2-5,10-12H2,1H3,(H,27,28)
InChIKeyKFUZJXCGYJRUHS-UHFFFAOYSA-N
XLogP3.11
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 135936707) is N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C(C3CCCC3)CN(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The InChIKey is KFUZJXCGYJRUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O6S3/c1-37(32,33)26-10-16-13-36-23-21(16)38(34,35)28-22(27-23)19-20(30)18(15-4-2-3-5-15)12-29(24(19)31)11-14-6-8-17(25)9-7-14/h6-9,13,15,18,26,30H,2-5,10-12H2,1H3,(H,27,28).
What are the key properties of N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 582.70 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-cyclopentyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 135936707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).