3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine

C25H24N4O2S — CID 90393410

IUPAC3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1c(C)cc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc2c1OC
InChIInChI=1S/C25H24N4O2S/c1-14-6-7-18(11-15(14)2)27-21-8-9-22-26-13-19(29(22)28-21)20-12-17-10-16(3)23(30-4)24(31-5)25(17)32-20/h6-13H,1-5H3,(H,27,28)
InChIKeyPOXNQWHREFVMQC-UHFFFAOYSA-N
MW444.56 g/mol
LogP6.30
Rot. Bonds5

About 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine

3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90393410) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90393410
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1c(C)cc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc2c1OC
InChIInChI=1S/C25H24N4O2S/c1-14-6-7-18(11-15(14)2)27-21-8-9-22-26-13-19(29(22)28-21)20-12-17-10-16(3)23(30-4)24(31-5)25(17)32-20/h6-13H,1-5H3,(H,27,28)
InChIKeyPOXNQWHREFVMQC-UHFFFAOYSA-N
XLogP6.30
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine (CID 90393410) is 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine is COc1c(C)cc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc2c1OC.
What is the InChIKey of 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is POXNQWHREFVMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-14-6-7-18(11-15(14)2)27-21-8-9-22-26-13-19(29(22)28-21)20-12-17-10-16(3)23(30-4)24(31-5)25(17)32-20/h6-13H,1-5H3,(H,27,28).
What are the key properties of 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine?
3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 444.56 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-5-methyl-1-benzothiophen-2-yl)-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90393410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).