N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

C23H25FN4O7S3 — CID 90758352

IUPACN-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCOc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)C(=O)C3CCCC32)ccc1F
InChIInChI=1S/C23H25FN4O7S3/c1-35-17-8-12(6-7-15(17)24)10-28-16-5-3-4-14(16)19(29)18(23(28)30)21-26-22-20(38(33,34)27-21)13(11-36-22)9-25-37(2,31)32/h6-8,11,14,16,18,25H,3-5,9-10H2,1-2H3,(H,26,27)
InChIKeyAOUSTRUXSCKWQR-UHFFFAOYSA-N
MW584.67 g/mol
LogP1.85
Rot. Bonds7

About N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 90758352) has the molecular formula C23H25FN4O7S3 and a molecular weight of 584.67 g/mol. Its IUPAC name is N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
PubChem CID90758352
Molecular FormulaC23H25FN4O7S3
Molecular Weight584.67 g/mol
Exact Mass584.09
IUPAC NameN-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCOc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)C(=O)C3CCCC32)ccc1F
InChIInChI=1S/C23H25FN4O7S3/c1-35-17-8-12(6-7-15(17)24)10-28-16-5-3-4-14(16)19(29)18(23(28)30)21-26-22-20(38(33,34)27-21)13(11-36-22)9-25-37(2,31)32/h6-8,11,14,16,18,25H,3-5,9-10H2,1-2H3,(H,26,27)
InChIKeyAOUSTRUXSCKWQR-UHFFFAOYSA-N
XLogP1.85
TPSA151.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-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-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 90758352) is N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-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-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is COc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)C(=O)C3CCCC32)ccc1F.
What is the InChIKey of N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The InChIKey is AOUSTRUXSCKWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O7S3/c1-35-17-8-12(6-7-15(17)24)10-28-16-5-3-4-14(16)19(29)18(23(28)30)21-26-22-20(38(33,34)27-21)13(11-36-22)9-25-37(2,31)32/h6-8,11,14,16,18,25H,3-5,9-10H2,1-2H3,(H,26,27).
What are the key properties of N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 584.67 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-[(4-fluoro-3-methoxyphenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 90758352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).