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

C18H12ClN3O4S — CID 138512740

IUPAC4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnn(-c3cccc(Cl)c3)c2)c2ccsc12
InChIInChI=1S/C18H12ClN3O4S/c19-11-2-1-3-12(6-11)22-9-10(7-20-22)8-21-13-4-5-27-16(13)14(18(25)26)15(23)17(21)24/h1-7,9,23H,8H2,(H,25,26)
InChIKeyXTZUZFFDYRBIRV-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.35
Rot. Bonds4

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

4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512740) has the molecular formula C18H12ClN3O4S and a molecular weight of 401.83 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512740
Molecular FormulaC18H12ClN3O4S
Molecular Weight401.83 g/mol
Exact Mass401.02
IUPAC Name4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnn(-c3cccc(Cl)c3)c2)c2ccsc12
InChIInChI=1S/C18H12ClN3O4S/c19-11-2-1-3-12(6-11)22-9-10(7-20-22)8-21-13-4-5-27-16(13)14(18(25)26)15(23)17(21)24/h1-7,9,23H,8H2,(H,25,26)
InChIKeyXTZUZFFDYRBIRV-UHFFFAOYSA-N
XLogP3.35
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512740) is 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(O)c(=O)n(Cc2cnn(-c3cccc(Cl)c3)c2)c2ccsc12.
What is the InChIKey of 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is XTZUZFFDYRBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4S/c19-11-2-1-3-12(6-11)22-9-10(7-20-22)8-21-13-4-5-27-16(13)14(18(25)26)15(23)17(21)24/h1-7,9,23H,8H2,(H,25,26).
What are the key properties of 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 401.83 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).