5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid

C20H23N3O4S — CID 50782756

IUPAC5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
SMILESCN(CC(=O)N1CCCC1)c1ccc(NC(=O)Cc2cccs2)c(C(=O)O)c1
InChIInChI=1S/C20H23N3O4S/c1-22(13-19(25)23-8-2-3-9-23)14-6-7-17(16(11-14)20(26)27)21-18(24)12-15-5-4-10-28-15/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,21,24)(H,26,27)
InChIKeyGYPGTSGILMYFFU-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.69
Rot. Bonds7

About 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid

5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid (PubChem CID 50782756) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
PubChem CID50782756
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
SMILESCN(CC(=O)N1CCCC1)c1ccc(NC(=O)Cc2cccs2)c(C(=O)O)c1
InChIInChI=1S/C20H23N3O4S/c1-22(13-19(25)23-8-2-3-9-23)14-6-7-17(16(11-14)20(26)27)21-18(24)12-15-5-4-10-28-15/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,21,24)(H,26,27)
InChIKeyGYPGTSGILMYFFU-UHFFFAOYSA-N
XLogP2.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylacetamide
CID 47143342
5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782780
2-[methyl(naphthalen-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 78790285
2-amino-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzamide
CID 61440357
N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)-2-thiophen-2-ylacetamide
CID 50792075
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782145
N-[2-(morpholine-4-carbonyl)phenyl]-2-thiophen-2-ylacetamide
CID 2988771
N,N-diethyl-2-pyrrolidin-1-yl-5-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 1066262
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057985
methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 17415993
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The IUPAC name of 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid (CID 50782756) is 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The canonical SMILES for 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid is CN(CC(=O)N1CCCC1)c1ccc(NC(=O)Cc2cccs2)c(C(=O)O)c1.
What is the InChIKey of 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The InChIKey is GYPGTSGILMYFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-22(13-19(25)23-8-2-3-9-23)14-6-7-17(16(11-14)20(26)27)21-18(24)12-15-5-4-10-28-15/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,21,24)(H,26,27).
What are the key properties of 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid has a molecular weight of 401.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 50782756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).