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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Related Compounds

2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde
CID 154954771
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 167319496
3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227151
3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227736
3-(3-chloro-4-fluorophenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227424
2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 175851105
5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 137360204
3-(3,4-dichlorophenyl)-5-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227684
5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129236081
3-(5-chloro-6-methyl-3-pyridinyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227694
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 129218191
5-(3-chloro-4-fluorophenyl)-3-(2-cyclopentyl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 147986003

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).