(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H23NO4S — CID 9004121

IUPAC(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)c2cccs2)CC1=O
InChIInChI=1S/C21H23NO4S/c1-3-14-7-5-8-15(4-2)20(14)22-12-16(11-19(22)24)21(25)26-13-17(23)18-9-6-10-27-18/h5-10,16H,3-4,11-13H2,1-2H3/t16-/m0/s1
InChIKeyGPUCAGGFHXYKMU-INIZCTEOSA-N
MW385.49 g/mol
LogP3.65
Rot. Bonds7

About (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate

(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004121) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004121
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)c2cccs2)CC1=O
InChIInChI=1S/C21H23NO4S/c1-3-14-7-5-8-15(4-2)20(14)22-12-16(11-19(22)24)21(25)26-13-17(23)18-9-6-10-27-18/h5-10,16H,3-4,11-13H2,1-2H3/t16-/m0/s1
InChIKeyGPUCAGGFHXYKMU-INIZCTEOSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004273
(2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 9498428
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171243
[2-(3-chloroanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410926
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137111
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124578920
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466397
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579368
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466486
[2-(methylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798822
(2,6-dichlorophenyl)methyl (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466508
(2-oxo-2-phenothiazin-10-ylethyl) (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2536904

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004121) is (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)c2cccs2)CC1=O.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GPUCAGGFHXYKMU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-14-7-5-8-15(4-2)20(14)22-12-16(11-19(22)24)21(25)26-13-17(23)18-9-6-10-27-18/h5-10,16H,3-4,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).