4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

C19H19ClN4OS — CID 90387743

IUPAC4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
SMILESCc1c(-c2cnc3ccc(NCCCCO)nn23)sc2ccc(Cl)cc12
InChIInChI=1S/C19H19ClN4OS/c1-12-14-10-13(20)4-5-16(14)26-19(12)15-11-22-18-7-6-17(23-24(15)18)21-8-2-3-9-25/h4-7,10-11,25H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyIXIBFLDCHSUJIM-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.76
Rot. Bonds6

About 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (PubChem CID 90387743) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
PubChem CID90387743
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
SMILESCc1c(-c2cnc3ccc(NCCCCO)nn23)sc2ccc(Cl)cc12
InChIInChI=1S/C19H19ClN4OS/c1-12-14-10-13(20)4-5-16(14)26-19(12)15-11-22-18-7-6-17(23-24(15)18)21-8-2-3-9-25/h4-7,10-11,25H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyIXIBFLDCHSUJIM-UHFFFAOYSA-N
XLogP4.76
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.76
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-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The IUPAC name of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (CID 90387743) is 4-[[3-(5-chloro-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-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is Cc1c(-c2cnc3ccc(NCCCCO)nn23)sc2ccc(Cl)cc12.
What is the InChIKey of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The InChIKey is IXIBFLDCHSUJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-12-14-10-13(20)4-5-16(14)26-19(12)15-11-22-18-7-6-17(23-24(15)18)21-8-2-3-9-25/h4-7,10-11,25H,2-3,8-9H2,1H3,(H,21,23).
What are the key properties of 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol has a molecular weight of 386.91 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is sourced from PubChem (CID 90387743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).