3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine

C22H18N4O2S — CID 78427886

IUPAC3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1OC
InChIInChI=1S/C22H18N4O2S/c1-27-17-8-7-15(12-18(17)28-2)24-21-9-10-22-23-13-16(26(22)25-21)20-11-14-5-3-4-6-19(14)29-20/h3-13H,1-2H3,(H,24,25)
InChIKeyQGKDXROLHBYASG-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.37
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine

3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78427886) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID78427886
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1OC
InChIInChI=1S/C22H18N4O2S/c1-27-17-8-7-15(12-18(17)28-2)24-21-9-10-22-23-13-16(26(22)25-21)20-11-14-5-3-4-6-19(14)29-20/h3-13H,1-2H3,(H,24,25)
InChIKeyQGKDXROLHBYASG-UHFFFAOYSA-N
XLogP5.37
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine (CID 78427886) is 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1OC.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is QGKDXROLHBYASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-27-17-8-7-15(12-18(17)28-2)24-21-9-10-22-23-13-16(26(22)25-21)20-11-14-5-3-4-6-19(14)29-20/h3-13H,1-2H3,(H,24,25).
What are the key properties of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine?
3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 402.48 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78427886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).