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

C18H20FN3O5S — CID 51973367

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H20FN3O5S/c1-21(13-7-8-28(25,26)11-13)18(24)10-22-17(23)6-5-15(20-22)14-4-3-12(19)9-16(14)27-2/h3-6,9,13H,7-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyNPBLRDYOWZCBOW-ZDUSSCGKSA-N
MW409.44 g/mol
LogP0.70
Rot. Bonds5

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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide (PubChem CID 51973367) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
PubChem CID51973367
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H20FN3O5S/c1-21(13-7-8-28(25,26)11-13)18(24)10-22-17(23)6-5-15(20-22)14-4-3-12(19)9-16(14)27-2/h3-6,9,13H,7-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyNPBLRDYOWZCBOW-ZDUSSCGKSA-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-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide (CID 51973367) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide is COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide?
The InChIKey is NPBLRDYOWZCBOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-21(13-7-8-28(25,26)11-13)18(24)10-22-17(23)6-5-15(20-22)14-4-3-12(19)9-16(14)27-2/h3-6,9,13H,7-8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-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-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 51973367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).