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

C18H16N2O5S — CID 2972938

IUPAC2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C18H16N2O5S/c1-2-25-13-8-4-3-7-12(13)20-15(21)10-14(17(20)22)26-16-11(18(23)24)6-5-9-19-16/h3-9,14H,2,10H2,1H3,(H,23,24)
InChIKeyRQTOUFWQNMUXAE-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.60
Rot. Bonds6

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

2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2972938) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2972938
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C18H16N2O5S/c1-2-25-13-8-4-3-7-12(13)20-15(21)10-14(17(20)22)26-16-11(18(23)24)6-5-9-19-16/h3-9,14H,2,10H2,1H3,(H,23,24)
InChIKeyRQTOUFWQNMUXAE-UHFFFAOYSA-N
XLogP2.60
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2972938) is 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is CCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is RQTOUFWQNMUXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-2-25-13-8-4-3-7-12(13)20-15(21)10-14(17(20)22)26-16-11(18(23)24)6-5-9-19-16/h3-9,14H,2,10H2,1H3,(H,23,24).
What are the key properties of 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2972938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).