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

C12H9BrF2N2O2S — CID 167319498

IUPAC3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(Br)c2c1=O)C1CC(F)(F)C1
InChIInChI=1S/C12H9BrF2N2O2S/c13-7-5-20-9-3-16-17(11(19)10(7)9)4-8(18)6-1-12(14,15)2-6/h3,5-6H,1-2,4H2
InChIKeyQEEZAJRZNCWFKV-UHFFFAOYSA-N
MW363.18 g/mol
LogP2.83
Rot. Bonds3

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

3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one (PubChem CID 167319498) has the molecular formula C12H9BrF2N2O2S and a molecular weight of 363.18 g/mol. Its IUPAC name is 3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
PubChem CID167319498
Molecular FormulaC12H9BrF2N2O2S
Molecular Weight363.18 g/mol
Exact Mass361.95
IUPAC Name3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(Br)c2c1=O)C1CC(F)(F)C1
InChIInChI=1S/C12H9BrF2N2O2S/c13-7-5-20-9-3-16-17(11(19)10(7)9)4-8(18)6-1-12(14,15)2-6/h3,5-6H,1-2,4H2
InChIKeyQEEZAJRZNCWFKV-UHFFFAOYSA-N
XLogP2.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-Bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 129219787
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-butan-2-ylthieno[2,3-d]pyridazin-4-one
CID 169964383
3-Bromo-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
CID 169964487
3-Bromo-5-ethyl-7-methylthieno[2,3-d]pyridazin-4-one
CID 169964554

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one (CID 167319498) is 3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one is O=C(Cn1ncc2scc(Br)c2c1=O)C1CC(F)(F)C1.
What is the InChIKey of 3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The InChIKey is QEEZAJRZNCWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2S/c13-7-5-20-9-3-16-17(11(19)10(7)9)4-8(18)6-1-12(14,15)2-6/h3,5-6H,1-2,4H2.
What are the key properties of 3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
3-bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one has a molecular weight of 363.18 g/mol, XLogP of 2.83, 3 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-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 167319498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).