[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C20H22N2O4S — CID 51504438

IUPAC[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C20H22N2O4S/c1-2-14-6-3-7-15(12-14)21-18(23)13-26-20(25)16-8-4-10-22(16)19(24)17-9-5-11-27-17/h3,5-7,9,11-12,16H,2,4,8,10,13H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyNEYFJJDEUXWPRI-INIZCTEOSA-N
MW386.47 g/mol
LogP3.10
Rot. Bonds6

About [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 51504438) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID51504438
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C20H22N2O4S/c1-2-14-6-3-7-15(12-14)21-18(23)13-26-20(25)16-8-4-10-22(16)19(24)17-9-5-11-27-17/h3,5-7,9,11-12,16H,2,4,8,10,13H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyNEYFJJDEUXWPRI-INIZCTEOSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
[2-(3-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 8630914
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23741088
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532621
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 11907554
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4877022
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 29439862
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 3519182
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23880961

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 51504438) is [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is NEYFJJDEUXWPRI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-2-14-6-3-7-15(12-14)21-18(23)13-26-20(25)16-8-4-10-22(16)19(24)17-9-5-11-27-17/h3,5-7,9,11-12,16H,2,4,8,10,13H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 51504438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).