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

C21H16N4O5S — CID 138512838

IUPAC4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1cc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)ccc1C#N
InChIInChI=1S/C21H16N4O5S/c1-30-16-6-12(2-3-14(16)7-22)9-24-10-13(8-23-24)11-25-15-4-5-31-19(15)17(21(28)29)18(26)20(25)27/h2-6,8,10,26H,9,11H2,1H3,(H,28,29)
InChIKeyDFVDOYLMGAOSDJ-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.64
Rot. Bonds6

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

4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512838) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512838
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1cc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)ccc1C#N
InChIInChI=1S/C21H16N4O5S/c1-30-16-6-12(2-3-14(16)7-22)9-24-10-13(8-23-24)11-25-15-4-5-31-19(15)17(21(28)29)18(26)20(25)27/h2-6,8,10,26H,9,11H2,1H3,(H,28,29)
InChIKeyDFVDOYLMGAOSDJ-UHFFFAOYSA-N
XLogP2.64
TPSA130.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512838) is 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COc1cc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)ccc1C#N.
What is the InChIKey of 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is DFVDOYLMGAOSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-30-16-6-12(2-3-14(16)7-22)9-24-10-13(8-23-24)11-25-15-4-5-31-19(15)17(21(28)29)18(26)20(25)27/h2-6,8,10,26H,9,11H2,1H3,(H,28,29).
What are the key properties of 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 436.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).