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

C11H8BrF2N3O2S — CID 129219787

IUPAC3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(Br)c2c1=O)N1CC(F)(F)C1
InChIInChI=1S/C11H8BrF2N3O2S/c12-6-3-20-7-1-15-17(10(19)9(6)7)2-8(18)16-4-11(13,14)5-16/h1,3H,2,4-5H2
InChIKeyGYYPFELTLLFRFG-UHFFFAOYSA-N
MW364.17 g/mol
LogP1.70
Rot. Bonds2

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

3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one (PubChem CID 129219787) has the molecular formula C11H8BrF2N3O2S and a molecular weight of 364.17 g/mol. Its IUPAC name is 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
PubChem CID129219787
Molecular FormulaC11H8BrF2N3O2S
Molecular Weight364.17 g/mol
Exact Mass362.95
IUPAC Name3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(Br)c2c1=O)N1CC(F)(F)C1
InChIInChI=1S/C11H8BrF2N3O2S/c12-6-3-20-7-1-15-17(10(19)9(6)7)2-8(18)16-4-11(13,14)5-16/h1,3H,2,4-5H2
InChIKeyGYYPFELTLLFRFG-UHFFFAOYSA-N
XLogP1.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one with MolForge

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Related Compounds

3-Bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 167319498
3-Bromo-5-[(2,2-difluorocyclopropyl)methyl]thieno[2,3-d]pyridazin-4-one
CID 169964646
3-Bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one
CID 171436864
3-Bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
CID 171437508
2-(3-Bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
CID 129219626
3-Bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one
CID 129219723
2-(3-Bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetaldehyde
CID 154954769
3-Bromo-5-ethylthieno[2,3-d]pyridazin-4-one
CID 169964226
3-Bromo-5-(2-methoxyethyl)thieno[2,3-d]pyridazin-4-one
CID 169964299
3-Bromo-5-butan-2-ylthieno[2,3-d]pyridazin-4-one
CID 169964383
3-Bromo-5-(2-ethoxyethyl)thieno[2,3-d]pyridazin-4-one
CID 169964453
3-Bromo-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
CID 169964487

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one (CID 129219787) is 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one is O=C(Cn1ncc2scc(Br)c2c1=O)N1CC(F)(F)C1.
What is the InChIKey of 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The InChIKey is GYYPFELTLLFRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3O2S/c12-6-3-20-7-1-15-17(10(19)9(6)7)2-8(18)16-4-11(13,14)5-16/h1,3H,2,4-5H2.
What are the key properties of 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one has a molecular weight of 364.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 129219787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).