methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate

C19H18N2O6S2 — CID 23772653

IUPACmethyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate
SMILESC=CCN(C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H18N2O6S2/c1-3-10-20(29(25,26)17-5-4-11-28-17)15-12-16(22)21(18(15)23)14-8-6-13(7-9-14)19(24)27-2/h3-9,11,15H,1,10,12H2,2H3
InChIKeyGVJHLXQNUFTEPK-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.04
Rot. Bonds7

About methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate

methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate (PubChem CID 23772653) has the molecular formula C19H18N2O6S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate
PubChem CID23772653
Molecular FormulaC19H18N2O6S2
Molecular Weight434.50 g/mol
Exact Mass434.06
IUPAC Namemethyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate
SMILESC=CCN(C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H18N2O6S2/c1-3-10-20(29(25,26)17-5-4-11-28-17)15-12-16(22)21(18(15)23)14-8-6-13(7-9-14)19(24)27-2/h3-9,11,15H,1,10,12H2,2H3
InChIKeyGVJHLXQNUFTEPK-UHFFFAOYSA-N
XLogP2.04
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate 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

N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-prop-2-enylthiophene-2-sulfonamide
CID 23743563
ethyl 4-[3-[2-morpholin-4-ylethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23772688
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
CID 23943055
methyl 4-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100548946
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 23830738
methyl 4-[3-[(3-methoxybenzoyl)-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832241
methyl 4-[3-[cyclopropyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23887174
N-tert-butyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23772810
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23801812
N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide
CID 23886878
[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23914869
methyl 4-[3-[2-(cyclohexen-1-yl)ethyl-(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743911

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate (CID 23772653) is methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate is C=CCN(C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O)S(=O)(=O)c1cccs1.
What is the InChIKey of methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate?
The InChIKey is GVJHLXQNUFTEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S2/c1-3-10-20(29(25,26)17-5-4-11-28-17)15-12-16(22)21(18(15)23)14-8-6-13(7-9-14)19(24)27-2/h3-9,11,15H,1,10,12H2,2H3.
What are the key properties of methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate?
methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate has a molecular weight of 434.50 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dioxo-3-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23772653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).