[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C24H28N2O6S — CID 3428519

IUPAC[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)sc(C)c1C
InChIInChI=1S/C24H28N2O6S/c1-5-16-7-9-18(10-8-16)26-12-17(11-20(26)28)23(29)32-13-19(27)25-22-21(24(30)31-6-2)14(3)15(4)33-22/h7-10,17H,5-6,11-13H2,1-4H3,(H,25,27)
InChIKeyYYSGGLHWFFRCOH-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.64
Rot. Bonds8

About [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3428519) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3428519
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)sc(C)c1C
InChIInChI=1S/C24H28N2O6S/c1-5-16-7-9-18(10-8-16)26-12-17(11-20(26)28)23(29)32-13-19(27)25-22-21(24(30)31-6-2)14(3)15(4)33-22/h7-10,17H,5-6,11-13H2,1-4H3,(H,25,27)
InChIKeyYYSGGLHWFFRCOH-UHFFFAOYSA-N
XLogP3.64
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4037022
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
[2-(methylamino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524633
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16600429
ethyl 4-[[2-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 46607746
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954614
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871489
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126158670
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46795514
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8015179

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 3428519) is [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C2CC(=O)N(c3ccc(CC)cc3)C2)sc(C)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YYSGGLHWFFRCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-5-16-7-9-18(10-8-16)26-12-17(11-20(26)28)23(29)32-13-19(27)25-22-21(24(30)31-6-2)14(3)15(4)33-22/h7-10,17H,5-6,11-13H2,1-4H3,(H,25,27).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3428519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).