methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C20H20N2O5S — CID 56576224

IUPACmethyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)c1O
InChIInChI=1S/C20H20N2O5S/c1-27-20(26)15-4-3-5-16(18(15)24)21-19(25)12-10-17(23)22(11-12)13-6-8-14(28-2)9-7-13/h3-9,12,24H,10-11H2,1-2H3,(H,21,25)
InChIKeyAZHMOCBKMGCLDC-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 56576224) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID56576224
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)c1O
InChIInChI=1S/C20H20N2O5S/c1-27-20(26)15-4-3-5-16(18(15)24)21-19(25)12-10-17(23)22(11-12)13-6-8-14(28-2)9-7-13/h3-9,12,24H,10-11H2,1-2H3,(H,21,25)
InChIKeyAZHMOCBKMGCLDC-UHFFFAOYSA-N
XLogP2.89
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-(4-acetamidophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17120097
methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42947591
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
methyl 2-[[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113190189
N-(2,6-dimethylphenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46634969
methyl 2-[[1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192341
N-(2,5-dichlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049525
N-(3-chlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544347
methyl 4,5-dimethoxy-2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]benzoate
CID 46687125
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55891600
ethyl 2-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 1251465
methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 47024004

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 56576224) is methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is AZHMOCBKMGCLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-27-20(26)15-4-3-5-16(18(15)24)21-19(25)12-10-17(23)22(11-12)13-6-8-14(28-2)9-7-13/h3-9,12,24H,10-11H2,1-2H3,(H,21,25).
What are the key properties of methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 56576224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).