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

C24H22N4OS — CID 90393366

IUPACN-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCCOc1cccc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc12
InChIInChI=1S/C24H22N4OS/c1-4-29-20-7-5-6-17-13-21(30-24(17)20)19-14-25-23-11-10-22(27-28(19)23)26-18-9-8-15(2)16(3)12-18/h5-14H,4H2,1-3H3,(H,26,27)
InChIKeyFVNPQPLPWXXANL-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.37
Rot. Bonds5

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

N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90393366) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90393366
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC NameN-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCCOc1cccc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc12
InChIInChI=1S/C24H22N4OS/c1-4-29-20-7-5-6-17-13-21(30-24(17)20)19-14-25-23-11-10-22(27-28(19)23)26-18-9-8-15(2)16(3)12-18/h5-14H,4H2,1-3H3,(H,26,27)
InChIKeyFVNPQPLPWXXANL-UHFFFAOYSA-N
XLogP6.37
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90393366) is N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is CCOc1cccc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc12.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is FVNPQPLPWXXANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-4-29-20-7-5-6-17-13-21(30-24(17)20)19-14-25-23-11-10-22(27-28(19)23)26-18-9-8-15(2)16(3)12-18/h5-14H,4H2,1-3H3,(H,26,27).
What are the key properties of N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 414.53 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-(7-ethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90393366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).