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

C19H20N4OS — CID 78427111

IUPAC4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol
SMILESCC(CO)CCNc1ccc2ncc(-c3cc4ccccc4s3)n2n1
InChIInChI=1S/C19H20N4OS/c1-13(12-24)8-9-20-18-6-7-19-21-11-15(23(19)22-18)17-10-14-4-2-3-5-16(14)25-17/h2-7,10-11,13,24H,8-9,12H2,1H3,(H,20,22)
InChIKeyMMLDUOBLZRPCBH-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.04
Rot. Bonds6

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

4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol (PubChem CID 78427111) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol
PubChem CID78427111
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol
SMILESCC(CO)CCNc1ccc2ncc(-c3cc4ccccc4s3)n2n1
InChIInChI=1S/C19H20N4OS/c1-13(12-24)8-9-20-18-6-7-19-21-11-15(23(19)22-18)17-10-14-4-2-3-5-16(14)25-17/h2-7,10-11,13,24H,8-9,12H2,1H3,(H,20,22)
InChIKeyMMLDUOBLZRPCBH-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol?
The IUPAC name of 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol (CID 78427111) is 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol.
What is the SMILES notation for 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol?
The canonical SMILES for 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol is CC(CO)CCNc1ccc2ncc(-c3cc4ccccc4s3)n2n1.
What is the InChIKey of 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol?
The InChIKey is MMLDUOBLZRPCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13(12-24)8-9-20-18-6-7-19-21-11-15(23(19)22-18)17-10-14-4-2-3-5-16(14)25-17/h2-7,10-11,13,24H,8-9,12H2,1H3,(H,20,22).
What are the key properties of 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol?
4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol has a molecular weight of 352.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbutan-1-ol is sourced from PubChem (CID 78427111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).