3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine

C19H19N3O4S — CID 71506852

IUPAC3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
SMILESCOc1cccc2oc(-c3cnc4ccc(OCCCS(C)=O)nn34)cc12
InChIInChI=1S/C19H19N3O4S/c1-24-15-5-3-6-16-13(15)11-17(26-16)14-12-20-18-7-8-19(21-22(14)18)25-9-4-10-27(2)23/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyDTLCVMCGNBLCPO-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.30
Rot. Bonds7

About 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine

3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine (PubChem CID 71506852) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
PubChem CID71506852
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
SMILESCOc1cccc2oc(-c3cnc4ccc(OCCCS(C)=O)nn34)cc12
InChIInChI=1S/C19H19N3O4S/c1-24-15-5-3-6-16-13(15)11-17(26-16)14-12-20-18-7-8-19(21-22(14)18)25-9-4-10-27(2)23/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyDTLCVMCGNBLCPO-UHFFFAOYSA-N
XLogP3.30
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bms-986120
CID 72190270
6-(4-((3-(Benzyloxy)benzyl)oxy)-6-methoxybenzofuran-2-yl)-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 71770951
2-Methoxy-6-(6-methoxy-4-((2-phenylthiazol-4-yl)methoxy)benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 71769562
US9518064, Example 40
CID 72189034
2-Methoxy-6-(6-methoxy-4-((2-phenylpyrimidin-4-yl)methoxy)benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 72192130
4-(4-(((6-Methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-yl)oxy)methyl)thiazol-2-yl)morpholine
CID 86700890
2-Methoxy-6-[6-methoxy-4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 89878648
2-Methoxy-6-[6-methoxy-4-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 89878693
6-[4-[(2-Ethyl-1,3-thiazol-4-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 89878694
US9518064, Example 34
CID 89884103
US9518064, Example 43
CID 89884107
2-Methoxy-6-[6-methoxy-4-[[2-(thian-4-yl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 117981404

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine (CID 71506852) is 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine is COc1cccc2oc(-c3cnc4ccc(OCCCS(C)=O)nn34)cc12.
What is the InChIKey of 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine?
The InChIKey is DTLCVMCGNBLCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-24-15-5-3-6-16-13(15)11-17(26-16)14-12-20-18-7-8-19(21-22(14)18)25-9-4-10-27(2)23/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine?
3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine has a molecular weight of 385.45 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1-benzofuran-2-yl)-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 71506852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).