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

C18H12N4O6S — CID 138512749

IUPAC6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c2ccsc12
InChIInChI=1S/C18H12N4O6S/c23-15-14(18(25)26)16-13(5-6-29-16)20(17(15)24)8-10-7-19-21(9-10)11-1-3-12(4-2-11)22(27)28/h1-7,9,23H,8H2,(H,25,26)
InChIKeyFGBHSPXIFSUKDP-UHFFFAOYSA-N
MW412.38 g/mol
LogP2.61
Rot. Bonds5

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

6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512749) has the molecular formula C18H12N4O6S and a molecular weight of 412.38 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512749
Molecular FormulaC18H12N4O6S
Molecular Weight412.38 g/mol
Exact Mass412.05
IUPAC Name6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c2ccsc12
InChIInChI=1S/C18H12N4O6S/c23-15-14(18(25)26)16-13(5-6-29-16)20(17(15)24)8-10-7-19-21(9-10)11-1-3-12(4-2-11)22(27)28/h1-7,9,23H,8H2,(H,25,26)
InChIKeyFGBHSPXIFSUKDP-UHFFFAOYSA-N
XLogP2.61
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512749) is 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(O)c(=O)n(Cc2cnn(-c3ccc([N+](=O)[O-])cc3)c2)c2ccsc12.
What is the InChIKey of 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is FGBHSPXIFSUKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O6S/c23-15-14(18(25)26)16-13(5-6-29-16)20(17(15)24)8-10-7-19-21(9-10)11-1-3-12(4-2-11)22(27)28/h1-7,9,23H,8H2,(H,25,26).
What are the key properties of 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 412.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-(4-nitrophenyl)pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).