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

C25H21N3O6S — CID 18893780

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C25H21N3O6S/c1-28-22(30)14-20(24(28)31)35-23-19(8-5-13-26-23)25(32)33-15-21(29)27-16-9-11-18(12-10-16)34-17-6-3-2-4-7-17/h2-13,20H,14-15H2,1H3,(H,27,29)
InChIKeyWBMZORBQDIFHMY-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.52
Rot. Bonds8

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

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (PubChem CID 18893780) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
PubChem CID18893780
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C25H21N3O6S/c1-28-22(30)14-20(24(28)31)35-23-19(8-5-13-26-23)25(32)33-15-21(29)27-16-9-11-18(12-10-16)34-17-6-3-2-4-7-17/h2-13,20H,14-15H2,1H3,(H,27,29)
InChIKeyWBMZORBQDIFHMY-UHFFFAOYSA-N
XLogP3.52
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893739
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893771
4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
CID 18893783
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893655
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893733
[2-(4-butoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893709
(2-oxo-2-thiophen-2-ylethyl) 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893648
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893694
2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
CID 18893723
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893673

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (CID 18893780) is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is CN1C(=O)CC(Sc2ncccc2C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The InChIKey is WBMZORBQDIFHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-28-22(30)14-20(24(28)31)35-23-19(8-5-13-26-23)25(32)33-15-21(29)27-16-9-11-18(12-10-16)34-17-6-3-2-4-7-17/h2-13,20H,14-15H2,1H3,(H,27,29).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate has a molecular weight of 491.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 18893780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).