5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C23H20N2O3S — CID 90718416

IUPAC5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(-c2cccs2)cc1)C1C(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C23H20N2O3S/c26-21-18(13-15-5-2-1-3-6-15)25-23(28)20(21)22(27)24-14-16-8-10-17(11-9-16)19-7-4-12-29-19/h1-12,18,20H,13-14H2,(H,24,27)(H,25,28)
InChIKeyZRBSUAYALJTUDD-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.96
Rot. Bonds6

About 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 90718416) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID90718416
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(-c2cccs2)cc1)C1C(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C23H20N2O3S/c26-21-18(13-15-5-2-1-3-6-15)25-23(28)20(21)22(27)24-14-16-8-10-17(11-9-16)19-7-4-12-29-19/h1-12,18,20H,13-14H2,(H,24,27)(H,25,28)
InChIKeyZRBSUAYALJTUDD-UHFFFAOYSA-N
XLogP2.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-thiophen-2-ylbenzamide
CID 3677900
5-benzyl-N-cyclohexyl-2,4-dioxopyrrolidine-3-carboxamide
CID 90901292
2-chloro-N-[(4-thiophen-2-ylphenyl)methyl]acetamide
CID 146105331
3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 71298961
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 167917201
2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid
CID 2738305
N-benzyl-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidine-4-carboxamide
CID 78887605
N-[(4-methoxyphenyl)methyl]-1-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 134799941
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
N-benzylthiophene-2-carboxamide
CID 574227
1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea
CID 69142316

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 90718416) is 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(-c2cccs2)cc1)C1C(=O)NC(Cc2ccccc2)C1=O.
What is the InChIKey of 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is ZRBSUAYALJTUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-21-18(13-15-5-2-1-3-6-15)25-23(28)20(21)22(27)24-14-16-8-10-17(11-9-16)19-7-4-12-29-19/h1-12,18,20H,13-14H2,(H,24,27)(H,25,28).
What are the key properties of 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90718416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).