3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine

C24H22N4O2S — CID 78426971

IUPAC3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2nn3c(-c4cc5ccccc5s4)cnc3c(C)c2C)cc1OC
InChIInChI=1S/C24H22N4O2S/c1-14-15(2)24-25-13-18(22-11-16-7-5-6-8-21(16)31-22)28(24)27-23(14)26-17-9-10-19(29-3)20(12-17)30-4/h5-13H,1-4H3,(H,26,27)
InChIKeyGHTMCTVCVAWBKM-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.99
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine

3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine (PubChem CID 78426971) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine
PubChem CID78426971
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2nn3c(-c4cc5ccccc5s4)cnc3c(C)c2C)cc1OC
InChIInChI=1S/C24H22N4O2S/c1-14-15(2)24-25-13-18(22-11-16-7-5-6-8-21(16)31-22)28(24)27-23(14)26-17-9-10-19(29-3)20(12-17)30-4/h5-13H,1-4H3,(H,26,27)
InChIKeyGHTMCTVCVAWBKM-UHFFFAOYSA-N
XLogP5.99
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.99
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)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine (CID 78426971) is 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2nn3c(-c4cc5ccccc5s4)cnc3c(C)c2C)cc1OC.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is GHTMCTVCVAWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-14-15(2)24-25-13-18(22-11-16-7-5-6-8-21(16)31-22)28(24)27-23(14)26-17-9-10-19(29-3)20(12-17)30-4/h5-13H,1-4H3,(H,26,27).
What are the key properties of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine?
3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 430.53 g/mol, XLogP of 5.99, 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)-7,8-dimethylimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78426971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).