ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C22H22N2O5S — CID 18865204

IUPACethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-29-22(28)15-7-9-17(10-8-15)24-20(26)12-18(21(24)27)30-13-19(25)23-16-6-4-5-14(2)11-16/h4-11,18H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyIWRVTHOKWJKPPR-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.18
Rot. Bonds7

About ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 18865204) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID18865204
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Nameethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-29-22(28)15-7-9-17(10-8-15)24-20(26)12-18(21(24)27)30-13-19(25)23-16-6-4-5-14(2)11-16/h4-11,18H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyIWRVTHOKWJKPPR-UHFFFAOYSA-N
XLogP3.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(3R)-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6975639
methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109149
ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate
CID 40942774
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 1041144
2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964678
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7034600
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 18865204) is ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3cccc(C)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IWRVTHOKWJKPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-29-22(28)15-7-9-17(10-8-15)24-20(26)12-18(21(24)27)30-13-19(25)23-16-6-4-5-14(2)11-16/h4-11,18H,3,12-13H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 426.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 18865204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).