(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

C24H22N2O4S — CID 42984570

IUPAC(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CC(C(=O)OCC(=O)Nc3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C24H22N2O4S/c1-16-9-11-18(12-10-16)26-22(28)14-19(23(26)20-8-5-13-31-20)24(29)30-15-21(27)25-17-6-3-2-4-7-17/h2-13,19,23H,14-15H2,1H3,(H,25,27)
InChIKeyZSNBAILPLBUFOX-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.33
Rot. Bonds6

About (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 42984570) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID42984570
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CC(C(=O)OCC(=O)Nc3ccccc3)C2c2cccs2)cc1
InChIInChI=1S/C24H22N2O4S/c1-16-9-11-18(12-10-16)26-22(28)14-19(23(26)20-8-5-13-31-20)24(29)30-15-21(27)25-17-6-3-2-4-7-17/h2-13,19,23H,14-15H2,1H3,(H,25,27)
InChIKeyZSNBAILPLBUFOX-UHFFFAOYSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 41409452
[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42983927
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 40881921
ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 42986756
[2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 2540488
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 100838278
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141563
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141715
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 31047795
methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate
CID 55732163
N-(4-carbamoyl-3-methylphenyl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 56516973
(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 30749480

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (CID 42984570) is (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is Cc1ccc(N2C(=O)CC(C(=O)OCC(=O)Nc3ccccc3)C2c2cccs2)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is ZSNBAILPLBUFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-16-9-11-18(12-10-16)26-22(28)14-19(23(26)20-8-5-13-31-20)24(29)30-15-21(27)25-17-6-3-2-4-7-17/h2-13,19,23H,14-15H2,1H3,(H,25,27).
What are the key properties of (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 42984570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).