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

C15H10N2O6S — CID 138506078

IUPAC6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cccc([N+](=O)[O-])c2)c2ccsc12
InChIInChI=1S/C15H10N2O6S/c18-12-11(15(20)21)13-10(4-5-24-13)16(14(12)19)7-8-2-1-3-9(6-8)17(22)23/h1-6,18H,7H2,(H,20,21)
InChIKeyRXTHIAAKQPCSHM-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.42
Rot. Bonds4

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

6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138506078) has the molecular formula C15H10N2O6S and a molecular weight of 346.32 g/mol. Its IUPAC name is 6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138506078
Molecular FormulaC15H10N2O6S
Molecular Weight346.32 g/mol
Exact Mass346.03
IUPAC Name6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cccc([N+](=O)[O-])c2)c2ccsc12
InChIInChI=1S/C15H10N2O6S/c18-12-11(15(20)21)13-10(4-5-24-13)16(14(12)19)7-8-2-1-3-9(6-8)17(22)23/h1-6,18H,7H2,(H,20,21)
InChIKeyRXTHIAAKQPCSHM-UHFFFAOYSA-N
XLogP2.42
TPSA122.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138506078) is 6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(O)c(=O)n(Cc2cccc([N+](=O)[O-])c2)c2ccsc12.
What is the InChIKey of 6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is RXTHIAAKQPCSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O6S/c18-12-11(15(20)21)13-10(4-5-24-13)16(14(12)19)7-8-2-1-3-9(6-8)17(22)23/h1-6,18H,7H2,(H,20,21).
What are the key properties of 6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 346.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(3-nitrophenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138506078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).