[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C22H20N2O4S — CID 7532621

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc2ccccc12
InChIInChI=1S/C22H20N2O4S/c25-20(23-17-9-3-7-15-6-1-2-8-16(15)17)14-28-22(27)18-10-4-12-24(18)21(26)19-11-5-13-29-19/h1-3,5-9,11,13,18H,4,10,12,14H2,(H,23,25)/t18-/m0/s1
InChIKeySOEMFSFDOVAFFG-SFHVURJKSA-N
MW408.48 g/mol
LogP3.69
Rot. Bonds5

About [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 7532621) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID7532621
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc2ccccc12
InChIInChI=1S/C22H20N2O4S/c25-20(23-17-9-3-7-15-6-1-2-8-16(15)17)14-28-22(27)18-10-4-12-24(18)21(26)19-11-5-13-29-19/h1-3,5-9,11,13,18H,4,10,12,14H2,(H,23,25)/t18-/m0/s1
InChIKeySOEMFSFDOVAFFG-SFHVURJKSA-N
XLogP3.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-(2,4-difluoroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 11907554
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23741088
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23885019
[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
[2-(3-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 51504438
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491805
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 23880961
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4877022

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 7532621) is [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is SOEMFSFDOVAFFG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-20(23-17-9-3-7-15-6-1-2-8-16(15)17)14-28-22(27)18-10-4-12-24(18)21(26)19-11-5-13-29-19/h1-3,5-9,11,13,18H,4,10,12,14H2,(H,23,25)/t18-/m0/s1.
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 7532621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).