3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one

C17H11ClF3N3O2S — CID 129227436

IUPAC3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(-c3ccc(F)c(Cl)c3)c2c1=O)N1CC(F)(F)C1
InChIInChI=1S/C17H11ClF3N3O2S/c18-11-3-9(1-2-12(11)19)10-6-27-13-4-22-24(16(26)15(10)13)5-14(25)23-7-17(20,21)8-23/h1-4,6H,5,7-8H2
InChIKeyPSROTJSMKZUUAN-UHFFFAOYSA-N
MW413.81 g/mol
LogP3.39
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one

3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one (PubChem CID 129227436) has the molecular formula C17H11ClF3N3O2S and a molecular weight of 413.81 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
PubChem CID129227436
Molecular FormulaC17H11ClF3N3O2S
Molecular Weight413.81 g/mol
Exact Mass413.02
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(-c3ccc(F)c(Cl)c3)c2c1=O)N1CC(F)(F)C1
InChIInChI=1S/C17H11ClF3N3O2S/c18-11-3-9(1-2-12(11)19)10-6-27-13-4-22-24(16(26)15(10)13)5-14(25)23-7-17(20,21)8-23/h1-4,6H,5,7-8H2
InChIKeyPSROTJSMKZUUAN-UHFFFAOYSA-N
XLogP3.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one (CID 129227436) is 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one is O=C(Cn1ncc2scc(-c3ccc(F)c(Cl)c3)c2c1=O)N1CC(F)(F)C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The InChIKey is PSROTJSMKZUUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2S/c18-11-3-9(1-2-12(11)19)10-6-27-13-4-22-24(16(26)15(10)13)5-14(25)23-7-17(20,21)8-23/h1-4,6H,5,7-8H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one has a molecular weight of 413.81 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 129227436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).