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

C20H19ClN2O4S — CID 42947591

IUPACmethyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)ccc1Cl
InChIInChI=1S/C20H19ClN2O4S/c1-27-20(26)16-10-13(3-8-17(16)21)22-19(25)12-9-18(24)23(11-12)14-4-6-15(28-2)7-5-14/h3-8,10,12H,9,11H2,1-2H3,(H,22,25)
InChIKeyHFDPFRSUJIPDGH-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.84
Rot. Bonds5

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

methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 42947591) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID42947591
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Namemethyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)ccc1Cl
InChIInChI=1S/C20H19ClN2O4S/c1-27-20(26)16-10-13(3-8-17(16)21)22-19(25)12-9-18(24)23(11-12)14-4-6-15(28-2)7-5-14/h3-8,10,12H,9,11H2,1-2H3,(H,22,25)
InChIKeyHFDPFRSUJIPDGH-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-chloro-5-[[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42947593
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
N-(3-chlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544347
methyl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189474
N-(2,5-dichlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049525
methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 56576224
(3R)-N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7316360
methyl 4-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189485
N-(3-chloro-4-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3098865
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
methyl 4-[4-[(4-acetylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189487
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 42947591) is methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is HFDPFRSUJIPDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-27-20(26)16-10-13(3-8-17(16)21)22-19(25)12-9-18(24)23(11-12)14-4-6-15(28-2)7-5-14/h3-8,10,12H,9,11H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 418.90 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 42947591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).