ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate

C26H24N2O5S — CID 23971125

IUPACethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H24N2O5S/c1-3-33-26(32)19-11-13-20(14-12-19)28-23(29)16-21(24(28)30)27(25(31)22-10-7-15-34-22)17(2)18-8-5-4-6-9-18/h4-15,17,21H,3,16H2,1-2H3
InChIKeyXPMYWXSFKXIAFY-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.46
Rot. Bonds7

About ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate

ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate (PubChem CID 23971125) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate
PubChem CID23971125
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Nameethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H24N2O5S/c1-3-33-26(32)19-11-13-20(14-12-19)28-23(29)16-21(24(28)30)27(25(31)22-10-7-15-34-22)17(2)18-8-5-4-6-9-18/h4-15,17,21H,3,16H2,1-2H3
InChIKeyXPMYWXSFKXIAFY-UHFFFAOYSA-N
XLogP4.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23831012
N-butan-2-yl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25042115
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(1-phenylethyl)benzamide
CID 23774573
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-butan-2-ylthiophene-2-carboxamide
CID 23887189
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)butanamide
CID 23743830
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-2-phenoxy-N-(1-phenylethyl)acetamide
CID 23743789
methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23887174
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432
[4-[3-[butanoyl(1-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23773008
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-(1-phenylethyl)acetamide
CID 23915141
N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1-phenylethyl)adamantane-1-carboxamide
CID 23944629
ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate (CID 23971125) is ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccs3)C(C)c3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate?
The InChIKey is XPMYWXSFKXIAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-3-33-26(32)19-11-13-20(14-12-19)28-23(29)16-21(24(28)30)27(25(31)22-10-7-15-34-22)17(2)18-8-5-4-6-9-18/h4-15,17,21H,3,16H2,1-2H3.
What are the key properties of ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate?
ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dioxo-3-[1-phenylethyl(thiophene-2-carbonyl)amino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23971125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).