N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide

C18H20FN3O5S — CID 51044214

IUPACN-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N(C)C3CCS(=O)(=O)C3)n2)c(F)c1
InChIInChI=1S/C18H20FN3O5S/c1-21(12-7-8-28(25,26)11-12)18(24)10-22-17(23)6-5-16(20-22)14-4-3-13(27-2)9-15(14)19/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyDFJNYTCSGVVCHL-UHFFFAOYSA-N
MW409.44 g/mol
LogP0.70
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide (PubChem CID 51044214) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
PubChem CID51044214
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N(C)C3CCS(=O)(=O)C3)n2)c(F)c1
InChIInChI=1S/C18H20FN3O5S/c1-21(12-7-8-28(25,26)11-12)18(24)10-22-17(23)6-5-16(20-22)14-4-3-13(27-2)9-15(14)19/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyDFJNYTCSGVVCHL-UHFFFAOYSA-N
XLogP0.70
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide (CID 51044214) is N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide is COc1ccc(-c2ccc(=O)n(CC(=O)N(C)C3CCS(=O)(=O)C3)n2)c(F)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide?
The InChIKey is DFJNYTCSGVVCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-21(12-7-8-28(25,26)11-12)18(24)10-22-17(23)6-5-16(20-22)14-4-3-13(27-2)9-15(14)19/h3-6,9,12H,7-8,10-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide has a molecular weight of 409.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 51044214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).