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

C20H17N3O5S — CID 138512982

IUPAC6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1
InChIInChI=1S/C20H17N3O5S/c1-28-14-4-2-12(3-5-14)9-22-10-13(8-21-22)11-23-15-6-7-29-18(15)16(20(26)27)17(24)19(23)25/h2-8,10,24H,9,11H2,1H3,(H,26,27)
InChIKeyXZAPMAPFDRHBFS-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.77
Rot. Bonds6

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

6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512982) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512982
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1
InChIInChI=1S/C20H17N3O5S/c1-28-14-4-2-12(3-5-14)9-22-10-13(8-21-22)11-23-15-6-7-29-18(15)16(20(26)27)17(24)19(23)25/h2-8,10,24H,9,11H2,1H3,(H,26,27)
InChIKeyXZAPMAPFDRHBFS-UHFFFAOYSA-N
XLogP2.77
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.77
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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512982) is 6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COc1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1.
What is the InChIKey of 6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is XZAPMAPFDRHBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-28-14-4-2-12(3-5-14)9-22-10-13(8-21-22)11-23-15-6-7-29-18(15)16(20(26)27)17(24)19(23)25/h2-8,10,24H,9,11H2,1H3,(H,26,27).
What are the key properties of 6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).