2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C14H16N2O5S — CID 6457695

IUPAC2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C14H16N2O5S/c1-21-7-3-6-16-11(17)8-10(13(16)18)22-12-9(14(19)20)4-2-5-15-12/h2,4-5,10H,3,6-8H2,1H3,(H,19,20)
InChIKeyNFGBPSRGWYWWAD-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.04
Rot. Bonds7

About 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 6457695) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID6457695
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C14H16N2O5S/c1-21-7-3-6-16-11(17)8-10(13(16)18)22-12-9(14(19)20)4-2-5-15-12/h2,4-5,10H,3,6-8H2,1H3,(H,19,20)
InChIKeyNFGBPSRGWYWWAD-UHFFFAOYSA-N
XLogP1.04
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 6457695) is 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is COCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is NFGBPSRGWYWWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-21-7-3-6-16-11(17)8-10(13(16)18)22-12-9(14(19)20)4-2-5-15-12/h2,4-5,10H,3,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 6457695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).