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

C19H12N4O4S — CID 138512772

IUPAC4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESN#Cc1ccccc1-n1cc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cn1
InChIInChI=1S/C19H12N4O4S/c20-7-12-3-1-2-4-13(12)23-10-11(8-21-23)9-22-14-5-6-28-17(14)15(19(26)27)16(24)18(22)25/h1-6,8,10,24H,9H2,(H,26,27)
InChIKeyUXPXTZWTJZNDEL-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.57
Rot. Bonds4

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

4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512772) has the molecular formula C19H12N4O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512772
Molecular FormulaC19H12N4O4S
Molecular Weight392.40 g/mol
Exact Mass392.06
IUPAC Name4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESN#Cc1ccccc1-n1cc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cn1
InChIInChI=1S/C19H12N4O4S/c20-7-12-3-1-2-4-13(12)23-10-11(8-21-23)9-22-14-5-6-28-17(14)15(19(26)27)16(24)18(22)25/h1-6,8,10,24H,9H2,(H,26,27)
InChIKeyUXPXTZWTJZNDEL-UHFFFAOYSA-N
XLogP2.57
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512772) is 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is N#Cc1ccccc1-n1cc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cn1.
What is the InChIKey of 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is UXPXTZWTJZNDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O4S/c20-7-12-3-1-2-4-13(12)23-10-11(8-21-23)9-22-14-5-6-28-17(14)15(19(26)27)16(24)18(22)25/h1-6,8,10,24H,9H2,(H,26,27).
What are the key properties of 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 392.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-cyanophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).