5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol

C21H16N4O2S — CID 78426114

IUPAC5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1O
InChIInChI=1S/C21H16N4O2S/c1-27-17-7-6-14(11-16(17)26)23-20-8-9-21-22-12-15(25(21)24-20)19-10-13-4-2-3-5-18(13)28-19/h2-12,26H,1H3,(H,23,24)
InChIKeyINVDIARJIFTLQJ-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.07
Rot. Bonds4

About 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol

5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol (PubChem CID 78426114) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol
PubChem CID78426114
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1O
InChIInChI=1S/C21H16N4O2S/c1-27-17-7-6-14(11-16(17)26)23-20-8-9-21-22-12-15(25(21)24-20)19-10-13-4-2-3-5-18(13)28-19/h2-12,26H,1H3,(H,23,24)
InChIKeyINVDIARJIFTLQJ-UHFFFAOYSA-N
XLogP5.07
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol?
The IUPAC name of 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol (CID 78426114) is 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol.
What is the SMILES notation for 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol?
The canonical SMILES for 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol is COc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1O.
What is the InChIKey of 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol?
The InChIKey is INVDIARJIFTLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-27-17-7-6-14(11-16(17)26)23-20-8-9-21-22-12-15(25(21)24-20)19-10-13-4-2-3-5-18(13)28-19/h2-12,26H,1H3,(H,23,24).
What are the key properties of 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol?
5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol has a molecular weight of 388.45 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methoxyphenol is sourced from PubChem (CID 78426114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).