[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

C25H20N2O5S — CID 18893655

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H20N2O5S/c1-27-22(29)14-21(24(27)30)33-23-19(8-5-13-26-23)25(31)32-15-20(28)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-13,21H,14-15H2,1H3
InChIKeyLEUOHNUXOLZXRZ-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.64
Rot. Bonds7

About [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (PubChem CID 18893655) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
PubChem CID18893655
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H20N2O5S/c1-27-22(29)14-21(24(27)30)33-23-19(8-5-13-26-23)25(31)32-15-20(28)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-13,21H,14-15H2,1H3
InChIKeyLEUOHNUXOLZXRZ-UHFFFAOYSA-N
XLogP3.64
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893648
4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
CID 18893784
[2-(4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893754
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893780
4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
CID 18893783
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893771
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893739
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893733
2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 21167441
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170182
[2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 19058442
2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7379246

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (CID 18893655) is [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is CN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The InChIKey is LEUOHNUXOLZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-27-22(29)14-21(24(27)30)33-23-19(8-5-13-26-23)25(31)32-15-20(28)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-13,21H,14-15H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 18893655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).