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

C20H14N4O4S — CID 138512889

IUPAC4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESN#Cc1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1
InChIInChI=1S/C20H14N4O4S/c21-7-12-1-3-13(4-2-12)9-23-10-14(8-22-23)11-24-15-5-6-29-18(15)16(20(27)28)17(25)19(24)26/h1-6,8,10,25H,9,11H2,(H,27,28)
InChIKeyJMWSKEWGKRHHIR-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.63
Rot. Bonds5

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

4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512889) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512889
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESN#Cc1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1
InChIInChI=1S/C20H14N4O4S/c21-7-12-1-3-13(4-2-12)9-23-10-14(8-22-23)11-24-15-5-6-29-18(15)16(20(27)28)17(25)19(24)26/h1-6,8,10,25H,9,11H2,(H,27,28)
InChIKeyJMWSKEWGKRHHIR-UHFFFAOYSA-N
XLogP2.63
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512889) is 4-[[1-[(4-cyanophenyl)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-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is N#Cc1ccc(Cn2cc(Cn3c(=O)c(O)c(C(=O)O)c4sccc43)cn2)cc1.
What is the InChIKey of 4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is JMWSKEWGKRHHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c21-7-12-1-3-13(4-2-12)9-23-10-14(8-22-23)11-24-15-5-6-29-18(15)16(20(27)28)17(25)19(24)26/h1-6,8,10,25H,9,11H2,(H,27,28).
What are the key properties of 4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 406.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).