6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C19H14N6O4S — CID 138512790

IUPAC6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnn(Cc3cn4ncccc4n3)c2)c2ccsc12
InChIInChI=1S/C19H14N6O4S/c26-16-15(19(28)29)17-13(3-5-30-17)24(18(16)27)8-11-6-21-23(7-11)9-12-10-25-14(22-12)2-1-4-20-25/h1-7,10,26H,8-9H2,(H,28,29)
InChIKeyVBEZCSCVQIOVBI-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.80
Rot. Bonds5

About 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512790) has the molecular formula C19H14N6O4S and a molecular weight of 422.43 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512790
Molecular FormulaC19H14N6O4S
Molecular Weight422.43 g/mol
Exact Mass422.08
IUPAC Name6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnn(Cc3cn4ncccc4n3)c2)c2ccsc12
InChIInChI=1S/C19H14N6O4S/c26-16-15(19(28)29)17-13(3-5-30-17)24(18(16)27)8-11-6-21-23(7-11)9-12-10-25-14(22-12)2-1-4-20-25/h1-7,10,26H,8-9H2,(H,28,29)
InChIKeyVBEZCSCVQIOVBI-UHFFFAOYSA-N
XLogP1.80
TPSA127.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512790) is 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(O)c(=O)n(Cc2cnn(Cc3cn4ncccc4n3)c2)c2ccsc12.
What is the InChIKey of 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is VBEZCSCVQIOVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O4S/c26-16-15(19(28)29)17-13(3-5-30-17)24(18(16)27)8-11-6-21-23(7-11)9-12-10-25-14(22-12)2-1-4-20-25/h1-7,10,26H,8-9H2,(H,28,29).
What are the key properties of 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 422.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).