4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid

C22H22N2O6S — CID 22781472

IUPAC4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C22H22N2O6S/c1-2-30-16-7-5-15(6-8-16)24-20(26)13-18(22(24)29)31-17-9-3-14(4-10-17)23-19(25)11-12-21(27)28/h3-10,18H,2,11-13H2,1H3,(H,23,25)(H,27,28)
InChIKeyIJNRZXUWGNPKIB-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.31
Rot. Bonds9

About 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22781472) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22781472
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C22H22N2O6S/c1-2-30-16-7-5-15(6-8-16)24-20(26)13-18(22(24)29)31-17-9-3-14(4-10-17)23-19(25)11-12-21(27)28/h3-10,18H,2,11-13H2,1H3,(H,23,25)(H,27,28)
InChIKeyIJNRZXUWGNPKIB-UHFFFAOYSA-N
XLogP3.31
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22781255
2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99128945
N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 51562138
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 99129111
1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129739
1-[3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057766
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 23100505
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21173135
2-(4-chlorophenyl)-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 23098457

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid (CID 22781472) is 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid is CCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is IJNRZXUWGNPKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-2-30-16-7-5-15(6-8-16)24-20(26)13-18(22(24)29)31-17-9-3-14(4-10-17)23-19(25)11-12-21(27)28/h3-10,18H,2,11-13H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 442.49 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22781472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).