2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C16H11NO4S — CID 2810503

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C16H11NO4S/c18-12(14-8-10-4-1-2-6-13(10)21-14)9-22-15-11(16(19)20)5-3-7-17-15/h1-8H,9H2,(H,19,20)
InChIKeyQZJYZYPWLAVWGA-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.50
Rot. Bonds5

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2810503) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID2810503
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C16H11NO4S/c18-12(14-8-10-4-1-2-6-13(10)21-14)9-22-15-11(16(19)20)5-3-7-17-15/h1-8H,9H2,(H,19,20)
InChIKeyQZJYZYPWLAVWGA-UHFFFAOYSA-N
XLogP3.50
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 2810503) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is QZJYZYPWLAVWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c18-12(14-8-10-4-1-2-6-13(10)21-14)9-22-15-11(16(19)20)5-3-7-17-15/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2810503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).