2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid

C14H13NO4S — CID 118477191

IUPAC2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCC(=O)CCn1c(-c2cccs2)ccc(C(=O)O)c1=O
InChIInChI=1S/C14H13NO4S/c1-9(16)6-7-15-11(12-3-2-8-20-12)5-4-10(13(15)17)14(18)19/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyIIHVNIIQRVWTEZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.25
Rot. Bonds5

About 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid

2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 118477191) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid
PubChem CID118477191
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCC(=O)CCn1c(-c2cccs2)ccc(C(=O)O)c1=O
InChIInChI=1S/C14H13NO4S/c1-9(16)6-7-15-11(12-3-2-8-20-12)5-4-10(13(15)17)14(18)19/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyIIHVNIIQRVWTEZ-UHFFFAOYSA-N
XLogP2.25
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid (CID 118477191) is 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid is CC(=O)CCn1c(-c2cccs2)ccc(C(=O)O)c1=O.
What is the InChIKey of 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid?
The InChIKey is IIHVNIIQRVWTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-9(16)6-7-15-11(12-3-2-8-20-12)5-4-10(13(15)17)14(18)19/h2-5,8H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid?
2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(3-oxobutyl)-6-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 118477191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).