N-[[3-[3-benzyl-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

C26H25FN4O6S3 — CID 135936705

IUPACN-[[3-[3-benzyl-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(Cc3ccccc3)CN(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C26H25FN4O6S3/c1-39(34,35)28-12-19-15-38-25-23(19)40(36,37)30-24(29-25)21-22(32)18(11-16-5-3-2-4-6-16)14-31(26(21)33)13-17-7-9-20(27)10-8-17/h2-10,15,18,28,32H,11-14H2,1H3,(H,29,30)
InChIKeyIJYCVNUAUZYKIJ-UHFFFAOYSA-N
MW604.71 g/mol
LogP3.16
Rot. Bonds8

About N-[[3-[3-benzyl-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-benzyl-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 135936705) has the molecular formula C26H25FN4O6S3 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[[3-[3-benzyl-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-benzyl-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 CID135936705
Molecular FormulaC26H25FN4O6S3
Molecular Weight604.71 g/mol
Exact Mass604.09
IUPAC NameN-[[3-[3-benzyl-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(Cc3ccccc3)CN(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C26H25FN4O6S3/c1-39(34,35)28-12-19-15-38-25-23(19)40(36,37)30-24(29-25)21-22(32)18(11-16-5-3-2-4-6-16)14-31(26(21)33)13-17-7-9-20(27)10-8-17/h2-10,15,18,28,32H,11-14H2,1H3,(H,29,30)
InChIKeyIJYCVNUAUZYKIJ-UHFFFAOYSA-N
XLogP3.16
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[3-benzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-benzyl-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-benzyl-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 135936705) is N-[[3-[3-benzyl-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-benzyl-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-benzyl-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(Cc3ccccc3)CN(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[[3-[3-benzyl-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 IJYCVNUAUZYKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O6S3/c1-39(34,35)28-12-19-15-38-25-23(19)40(36,37)30-24(29-25)21-22(32)18(11-16-5-3-2-4-6-16)14-31(26(21)33)13-17-7-9-20(27)10-8-17/h2-10,15,18,28,32H,11-14H2,1H3,(H,29,30).
What are the key properties of N-[[3-[3-benzyl-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-benzyl-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 604.71 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-benzyl-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 135936705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).