3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide

C23H26N2O4S — CID 6456853

IUPAC3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide
SMILESCCOc1ccc(N2C(=O)CC(SCCC(=O)Nc3ccccc3CC)C2=O)cc1
InChIInChI=1S/C23H26N2O4S/c1-3-16-7-5-6-8-19(16)24-21(26)13-14-30-20-15-22(27)25(23(20)28)17-9-11-18(12-10-17)29-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,24,26)
InChIKeyRKKBBIHINVILAF-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.04
Rot. Bonds9

About 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide

3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide (PubChem CID 6456853) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide.

Molecular Properties

Compound Name3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide
PubChem CID6456853
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide
SMILESCCOc1ccc(N2C(=O)CC(SCCC(=O)Nc3ccccc3CC)C2=O)cc1
InChIInChI=1S/C23H26N2O4S/c1-3-16-7-5-6-8-19(16)24-21(26)13-14-30-20-15-22(27)25(23(20)28)17-9-11-18(12-10-17)29-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,24,26)
InChIKeyRKKBBIHINVILAF-UHFFFAOYSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 51562138
N-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2983186
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
N-(2-fluorophenyl)-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2235715
3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 51562434
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 66489073
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
N-(4-butylphenyl)-3-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 92514907
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7372003
(3S)-1-(4-ethoxyphenyl)-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1085389

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide?
The IUPAC name of 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide (CID 6456853) is 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide.
What is the SMILES notation for 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide?
The canonical SMILES for 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide is CCOc1ccc(N2C(=O)CC(SCCC(=O)Nc3ccccc3CC)C2=O)cc1.
What is the InChIKey of 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide?
The InChIKey is RKKBBIHINVILAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-3-16-7-5-6-8-19(16)24-21(26)13-14-30-20-15-22(27)25(23(20)28)17-9-11-18(12-10-17)29-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,24,26).
What are the key properties of 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide?
3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide has a molecular weight of 426.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 6456853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).