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

C20H16N4O5S — CID 138512680

IUPAC4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCC(=O)Nc1ccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1
InChIInChI=1S/C20H16N4O5S/c1-11(25)22-13-2-4-14(5-3-13)24-10-12(8-21-24)9-23-15-6-7-30-18(15)16(20(28)29)17(26)19(23)27/h2-8,10,26H,9H2,1H3,(H,22,25)(H,28,29)
InChIKeyUPRIGWQDRIZJFH-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.66
Rot. Bonds5

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

4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512680) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512680
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Name4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCC(=O)Nc1ccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1
InChIInChI=1S/C20H16N4O5S/c1-11(25)22-13-2-4-14(5-3-13)24-10-12(8-21-24)9-23-15-6-7-30-18(15)16(20(28)29)17(26)19(23)27/h2-8,10,26H,9H2,1H3,(H,22,25)(H,28,29)
InChIKeyUPRIGWQDRIZJFH-UHFFFAOYSA-N
XLogP2.66
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512680) is 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CC(=O)Nc1ccc(-n2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1.
What is the InChIKey of 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is UPRIGWQDRIZJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-11(25)22-13-2-4-14(5-3-13)24-10-12(8-21-24)9-23-15-6-7-30-18(15)16(20(28)29)17(26)19(23)27/h2-8,10,26H,9H2,1H3,(H,22,25)(H,28,29).
What are the key properties of 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-acetamidophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).