[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C24H23NO8S — CID 23098470

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)CSC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3cccc(OC)c3)cc2)C1=O
InChIInChI=1S/C24H23NO8S/c1-3-32-22(28)14-34-20-12-21(27)25(23(20)29)17-9-7-15(8-10-17)24(30)33-13-19(26)16-5-4-6-18(11-16)31-2/h4-11,20H,3,12-14H2,1-2H3
InChIKeyZDVAPLYKAMDKAT-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.66
Rot. Bonds10

About [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23098470) has the molecular formula C24H23NO8S and a molecular weight of 485.51 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23098470
Molecular FormulaC24H23NO8S
Molecular Weight485.51 g/mol
Exact Mass485.11
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)CSC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3cccc(OC)c3)cc2)C1=O
InChIInChI=1S/C24H23NO8S/c1-3-32-22(28)14-34-20-12-21(27)25(23(20)29)17-9-7-15(8-10-17)24(30)33-13-19(26)16-5-4-6-18(11-16)31-2/h4-11,20H,3,12-14H2,1-2H3
InChIKeyZDVAPLYKAMDKAT-UHFFFAOYSA-N
XLogP2.66
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 21167441
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167772
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169166
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170813
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097666
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170988
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172742
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3592991
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9498136
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171237
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23098470) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)CSC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3cccc(OC)c3)cc2)C1=O.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is ZDVAPLYKAMDKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO8S/c1-3-32-22(28)14-34-20-12-21(27)25(23(20)29)17-9-7-15(8-10-17)24(30)33-13-19(26)16-5-4-6-18(11-16)31-2/h4-11,20H,3,12-14H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 485.51 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23098470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).