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

C22H16N4O2S — CID 122447039

IUPAC3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
SMILESCc1c(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cccc1C(=O)O
InChIInChI=1S/C22H16N4O2S/c1-13-15(22(27)28)6-4-7-16(13)24-20-9-10-21-23-12-17(26(21)25-20)19-11-14-5-2-3-8-18(14)29-19/h2-12H,1H3,(H,24,25)(H,27,28)
InChIKeyIHQLFNIAGYMORA-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.36
Rot. Bonds4

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

3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid (PubChem CID 122447039) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
PubChem CID122447039
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
SMILESCc1c(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cccc1C(=O)O
InChIInChI=1S/C22H16N4O2S/c1-13-15(22(27)28)6-4-7-16(13)24-20-9-10-21-23-12-17(26(21)25-20)19-11-14-5-2-3-8-18(14)29-19/h2-12H,1H3,(H,24,25)(H,27,28)
InChIKeyIHQLFNIAGYMORA-UHFFFAOYSA-N
XLogP5.36
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid (CID 122447039) is 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid is Cc1c(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cccc1C(=O)O.
What is the InChIKey of 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid?
The InChIKey is IHQLFNIAGYMORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-13-15(22(27)28)6-4-7-16(13)24-20-9-10-21-23-12-17(26(21)25-20)19-11-14-5-2-3-8-18(14)29-19/h2-12H,1H3,(H,24,25)(H,27,28).
What are the key properties of 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid?
3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid has a molecular weight of 400.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 122447039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).