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

C19H15N3O5S — CID 138512856

IUPAC6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1cccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)c1
InChIInChI=1S/C19H15N3O5S/c1-27-13-4-2-3-12(7-13)22-10-11(8-20-22)9-21-14-5-6-28-17(14)15(19(25)26)16(23)18(21)24/h2-8,10,23H,9H2,1H3,(H,25,26)
InChIKeyPKRQEKXXTOBANY-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.71
Rot. Bonds5

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

6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512856) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512856
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1cccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)c1
InChIInChI=1S/C19H15N3O5S/c1-27-13-4-2-3-12(7-13)22-10-11(8-20-22)9-21-14-5-6-28-17(14)15(19(25)26)16(23)18(21)24/h2-8,10,23H,9H2,1H3,(H,25,26)
InChIKeyPKRQEKXXTOBANY-UHFFFAOYSA-N
XLogP2.71
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512856) is 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COc1cccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)c1.
What is the InChIKey of 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is PKRQEKXXTOBANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-27-13-4-2-3-12(7-13)22-10-11(8-20-22)9-21-14-5-6-28-17(14)15(19(25)26)16(23)18(21)24/h2-8,10,23H,9H2,1H3,(H,25,26).
What are the key properties of 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).