1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pent-4-en-1-one

C22H20FN3OS — CID 68858139

IUPAC1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pent-4-en-1-one
SMILESC=CCCC(=O)c1cc(C)nn2c(-c3sc4ccc(F)cc4c3C)c(C)nc12
InChIInChI=1S/C22H20FN3OS/c1-5-6-7-18(27)17-10-12(2)25-26-20(14(4)24-22(17)26)21-13(3)16-11-15(23)8-9-19(16)28-21/h5,8-11H,1,6-7H2,2-4H3
InChIKeyBEZXITRTINFMSW-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.82
Rot. Bonds5

About 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pent-4-en-1-one

1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pent-4-en-1-one (PubChem CID 68858139) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 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]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pent-4-en-1-one
PubChem CID68858139
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pent-4-en-1-one
SMILESC=CCCC(=O)c1cc(C)nn2c(-c3sc4ccc(F)cc4c3C)c(C)nc12
InChIInChI=1S/C22H20FN3OS/c1-5-6-7-18(27)17-10-12(2)25-26-20(14(4)24-22(17)26)21-13(3)16-11-15(23)8-9-19(16)28-21/h5,8-11H,1,6-7H2,2-4H3
InChIKeyBEZXITRTINFMSW-UHFFFAOYSA-N
XLogP5.82
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]pent-4-en-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]pent-4-en-1-one (CID 68858139) is 1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pent-4-en-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]pent-4-en-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]pent-4-en-1-one is C=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]pent-4-en-1-one?
The InChIKey is BEZXITRTINFMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-5-6-7-18(27)17-10-12(2)25-26-20(14(4)24-22(17)26)21-13(3)16-11-15(23)8-9-19(16)28-21/h5,8-11H,1,6-7H2,2-4H3.
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]pent-4-en-1-one?
1-[3-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pent-4-en-1-one has a molecular weight of 393.49 g/mol, XLogP of 5.82, 5 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]pent-4-en-1-one is sourced from PubChem (CID 68858139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).