2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C26H20N2O8S — CID 21167441

IUPAC2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4ncccc4C(=O)O)C3=O)cc2)c1
InChIInChI=1S/C26H20N2O8S/c1-35-18-5-2-4-16(12-18)20(29)14-36-26(34)15-7-9-17(10-8-15)28-22(30)13-21(24(28)31)37-23-19(25(32)33)6-3-11-27-23/h2-12,21H,13-14H2,1H3,(H,32,33)
InChIKeyMLGFZWCLSAWQEA-UHFFFAOYSA-N
MW520.52 g/mol
LogP3.25
Rot. Bonds9

About 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 21167441) has the molecular formula C26H20N2O8S and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID21167441
Molecular FormulaC26H20N2O8S
Molecular Weight520.52 g/mol
Exact Mass520.09
IUPAC Name2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4ncccc4C(=O)O)C3=O)cc2)c1
InChIInChI=1S/C26H20N2O8S/c1-35-18-5-2-4-16(12-18)20(29)14-36-26(34)15-7-9-17(10-8-15)28-22(30)13-21(24(28)31)37-23-19(25(32)33)6-3-11-27-23/h2-12,21H,13-14H2,1H3,(H,32,33)
InChIKeyMLGFZWCLSAWQEA-UHFFFAOYSA-N
XLogP3.25
TPSA140.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 21167441) is 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4ncccc4C(=O)O)C3=O)cc2)c1.
What is the InChIKey of 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is MLGFZWCLSAWQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O8S/c1-35-18-5-2-4-16(12-18)20(29)14-36-26(34)15-7-9-17(10-8-15)28-22(30)13-21(24(28)31)37-23-19(25(32)33)6-3-11-27-23/h2-12,21H,13-14H2,1H3,(H,32,33).
What are the key properties of 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 520.52 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 21167441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).