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

C20H20N2O5S — CID 2940408

IUPAC2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCCCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C20H20N2O5S/c1-2-3-11-27-15-9-5-4-8-14(15)22-17(23)12-16(19(22)24)28-18-13(20(25)26)7-6-10-21-18/h4-10,16H,2-3,11-12H2,1H3,(H,25,26)
InChIKeyUUIUFWIVXOJINC-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.38
Rot. Bonds8

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

2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2940408) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2940408
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCCCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C20H20N2O5S/c1-2-3-11-27-15-9-5-4-8-14(15)22-17(23)12-16(19(22)24)28-18-13(20(25)26)7-6-10-21-18/h4-10,16H,2-3,11-12H2,1H3,(H,25,26)
InChIKeyUUIUFWIVXOJINC-UHFFFAOYSA-N
XLogP3.38
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.38
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-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2940408) is 2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is CCCCOc1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is UUIUFWIVXOJINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-3-11-27-15-9-5-4-8-14(15)22-17(23)12-16(19(22)24)28-18-13(20(25)26)7-6-10-21-18/h4-10,16H,2-3,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2940408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).