4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C20H20N2O4S — CID 119136577

IUPAC4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCSc1ccc(N2CC(C(=O)NCc3ccc(C(=O)O)cc3)CC2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-27-17-8-6-16(7-9-17)22-12-15(10-18(22)23)19(24)21-11-13-2-4-14(5-3-13)20(25)26/h2-9,15H,10-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyQGGHJPZMBIEHIM-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.78
Rot. Bonds6

About 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 119136577) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID119136577
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCSc1ccc(N2CC(C(=O)NCc3ccc(C(=O)O)cc3)CC2=O)cc1
InChIInChI=1S/C20H20N2O4S/c1-27-17-8-6-16(7-9-17)22-12-15(10-18(22)23)19(24)21-11-13-2-4-14(5-3-13)20(25)26/h2-9,15H,10-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyQGGHJPZMBIEHIM-UHFFFAOYSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46560661
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975
1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70756271
1-(4-methylphenyl)-5-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 43013798
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55979776
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745437
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55543635
N-[(4-fluorophenyl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42881995

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 119136577) is 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is CSc1ccc(N2CC(C(=O)NCc3ccc(C(=O)O)cc3)CC2=O)cc1.
What is the InChIKey of 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is QGGHJPZMBIEHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-27-17-8-6-16(7-9-17)22-12-15(10-18(22)23)19(24)21-11-13-2-4-14(5-3-13)20(25)26/h2-9,15H,10-12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 384.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119136577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).