[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C22H24N2O4S — CID 7644623

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)NCCSc1ccccc1
InChIInChI=1S/C22H24N2O4S/c25-20(23-12-14-29-19-5-2-1-3-6-19)16-28-22(27)18-10-8-17(9-11-18)15-24-13-4-7-21(24)26/h1-3,5-6,8-11H,4,7,12-16H2,(H,23,25)
InChIKeyCDGMYCGCGZFTSR-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.87
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 7644623) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID7644623
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)NCCSc1ccccc1
InChIInChI=1S/C22H24N2O4S/c25-20(23-12-14-29-19-5-2-1-3-6-19)16-28-22(27)18-10-8-17(9-11-18)15-24-13-4-7-21(24)26/h1-3,5-6,8-11H,4,7,12-16H2,(H,23,25)
InChIKeyCDGMYCGCGZFTSR-UHFFFAOYSA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888225
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888390
[2-(2-fluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491309
3-[(2-oxopyrrolidin-1-yl)methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 9483183
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888059
[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 18776364
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811701
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372647
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372646
[2-oxo-2-(4-propylphenyl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380362
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888092

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 7644623) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is O=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is CDGMYCGCGZFTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-20(23-12-14-29-19-5-2-1-3-6-19)16-28-22(27)18-10-8-17(9-11-18)15-24-13-4-7-21(24)26/h1-3,5-6,8-11H,4,7,12-16H2,(H,23,25).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 412.51 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 7644623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).