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

C22H16N4O2S — CID 90393494

IUPAC5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1C(=O)O
InChIInChI=1S/C22H16N4O2S/c1-13-6-7-15(11-16(13)22(27)28)24-20-8-9-21-23-12-17(26(21)25-20)19-10-14-4-2-3-5-18(14)29-19/h2-12H,1H3,(H,24,25)(H,27,28)
InChIKeyUOVJKNXPCGLYJY-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.36
Rot. Bonds4

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

5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid (PubChem CID 90393494) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
PubChem CID90393494
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1C(=O)O
InChIInChI=1S/C22H16N4O2S/c1-13-6-7-15(11-16(13)22(27)28)24-20-8-9-21-23-12-17(26(21)25-20)19-10-14-4-2-3-5-18(14)29-19/h2-12H,1H3,(H,24,25)(H,27,28)
InChIKeyUOVJKNXPCGLYJY-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 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid (CID 90393494) is 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid is Cc1ccc(Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)cc1C(=O)O.
What is the InChIKey of 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid?
The InChIKey is UOVJKNXPCGLYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-13-6-7-15(11-16(13)22(27)28)24-20-8-9-21-23-12-17(26(21)25-20)19-10-14-4-2-3-5-18(14)29-19/h2-12H,1H3,(H,24,25)(H,27,28).
What are the key properties of 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid?
5-[[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 5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 90393494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).