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

C13H11NO5S — CID 82099882

IUPAC1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid
SMILESO=C(O)CCn1c(-c2cccs2)ccc(C(=O)O)c1=O
InChIInChI=1S/C13H11NO5S/c15-11(16)5-6-14-9(10-2-1-7-20-10)4-3-8(12(14)17)13(18)19/h1-4,7H,5-6H2,(H,15,16)(H,18,19)
InChIKeyVMJXYNJBVHVNFG-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.75
Rot. Bonds5

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

1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 82099882) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid
PubChem CID82099882
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid
SMILESO=C(O)CCn1c(-c2cccs2)ccc(C(=O)O)c1=O
InChIInChI=1S/C13H11NO5S/c15-11(16)5-6-14-9(10-2-1-7-20-10)4-3-8(12(14)17)13(18)19/h1-4,7H,5-6H2,(H,15,16)(H,18,19)
InChIKeyVMJXYNJBVHVNFG-UHFFFAOYSA-N
XLogP1.75
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid (CID 82099882) is 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid is O=C(O)CCn1c(-c2cccs2)ccc(C(=O)O)c1=O.
What is the InChIKey of 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid?
The InChIKey is VMJXYNJBVHVNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-11(16)5-6-14-9(10-2-1-7-20-10)4-3-8(12(14)17)13(18)19/h1-4,7H,5-6H2,(H,15,16)(H,18,19).
What are the key properties of 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid?
1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 82099882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).