2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C20H20N2O6S — CID 2938652

IUPAC2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(CCN2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1OC
InChIInChI=1S/C20H20N2O6S/c1-27-14-6-5-12(10-15(14)28-2)7-9-22-17(23)11-16(19(22)24)29-18-13(20(25)26)4-3-8-21-18/h3-6,8,10,16H,7,9,11H2,1-2H3,(H,25,26)
InChIKeyQRLZSKWYTPMQKP-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.26
Rot. Bonds8

About 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2938652) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2938652
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(CCN2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1OC
InChIInChI=1S/C20H20N2O6S/c1-27-14-6-5-12(10-15(14)28-2)7-9-22-17(23)11-16(19(22)24)29-18-13(20(25)26)4-3-8-21-18/h3-6,8,10,16H,7,9,11H2,1-2H3,(H,25,26)
InChIKeyQRLZSKWYTPMQKP-UHFFFAOYSA-N
XLogP2.26
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7379246
2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 6457695
2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 5074619
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
CID 2085445
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 21167441
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione
CID 11178371

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2938652) is 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is COc1ccc(CCN2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1OC.
What is the InChIKey of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is QRLZSKWYTPMQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-27-14-6-5-12(10-15(14)28-2)7-9-22-17(23)11-16(19(22)24)29-18-13(20(25)26)4-3-8-21-18/h3-6,8,10,16H,7,9,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2938652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).