4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

C19H20N4OS — CID 90387477

IUPAC4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
SMILESCc1c(-c2cnc3ccc(NCCCCO)nn23)sc2ccccc12
InChIInChI=1S/C19H20N4OS/c1-13-14-6-2-3-7-16(14)25-19(13)15-12-21-18-9-8-17(22-23(15)18)20-10-4-5-11-24/h2-3,6-9,12,24H,4-5,10-11H2,1H3,(H,20,22)
InChIKeyCKXXZDVSMBRONY-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.10
Rot. Bonds6

About 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (PubChem CID 90387477) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
PubChem CID90387477
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
SMILESCc1c(-c2cnc3ccc(NCCCCO)nn23)sc2ccccc12
InChIInChI=1S/C19H20N4OS/c1-13-14-6-2-3-7-16(14)25-19(13)15-12-21-18-9-8-17(22-23(15)18)20-10-4-5-11-24/h2-3,6-9,12,24H,4-5,10-11H2,1H3,(H,20,22)
InChIKeyCKXXZDVSMBRONY-UHFFFAOYSA-N
XLogP4.10
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The IUPAC name of 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (CID 90387477) is 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is Cc1c(-c2cnc3ccc(NCCCCO)nn23)sc2ccccc12.
What is the InChIKey of 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The InChIKey is CKXXZDVSMBRONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-14-6-2-3-7-16(14)25-19(13)15-12-21-18-9-8-17(22-23(15)18)20-10-4-5-11-24/h2-3,6-9,12,24H,4-5,10-11H2,1H3,(H,20,22).
What are the key properties of 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol has a molecular weight of 352.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is sourced from PubChem (CID 90387477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).