1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one

C21H20FN3OS — CID 68859065

IUPAC1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one
SMILESCCCC(=O)c1cc(C)nn2c(-c3sc4ccc(F)cc4c3C)c(C)nc12
InChIInChI=1S/C21H20FN3OS/c1-5-6-17(26)16-9-11(2)24-25-19(13(4)23-21(16)25)20-12(3)15-10-14(22)7-8-18(15)27-20/h7-10H,5-6H2,1-4H3
InChIKeyABLNDALIXRTKHA-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.66
Rot. Bonds4

About 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one

1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one (PubChem CID 68859065) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one
PubChem CID68859065
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one
SMILESCCCC(=O)c1cc(C)nn2c(-c3sc4ccc(F)cc4c3C)c(C)nc12
InChIInChI=1S/C21H20FN3OS/c1-5-6-17(26)16-9-11(2)24-25-19(13(4)23-21(16)25)20-12(3)15-10-14(22)7-8-18(15)27-20/h7-10H,5-6H2,1-4H3
InChIKeyABLNDALIXRTKHA-UHFFFAOYSA-N
XLogP5.66
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one?
The IUPAC name of 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one (CID 68859065) is 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one.
What is the SMILES notation for 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one?
The canonical SMILES for 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one is CCCC(=O)c1cc(C)nn2c(-c3sc4ccc(F)cc4c3C)c(C)nc12.
What is the InChIKey of 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one?
The InChIKey is ABLNDALIXRTKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-5-6-17(26)16-9-11(2)24-25-19(13(4)23-21(16)25)20-12(3)15-10-14(22)7-8-18(15)27-20/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one?
1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one has a molecular weight of 381.48 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]butan-1-one is sourced from PubChem (CID 68859065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).