ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate

C21H21NO5S — CID 91808353

IUPACethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C21H21NO5S/c1-4-27-21(26)17-16(18(23)12(2)3)19(24)20(25)22(17)15-7-5-13(6-8-15)14-9-10-28-11-14/h5-12,16-17H,4H2,1-3H3
InChIKeyNHFDXXPQLBEGNA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.10
Rot. Bonds6

About ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate

ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate (PubChem CID 91808353) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate
PubChem CID91808353
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Nameethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C21H21NO5S/c1-4-27-21(26)17-16(18(23)12(2)3)19(24)20(25)22(17)15-7-5-13(6-8-15)14-9-10-28-11-14/h5-12,16-17H,4H2,1-3H3
InChIKeyNHFDXXPQLBEGNA-UHFFFAOYSA-N
XLogP3.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate (CID 91808353) is ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate is CCOC(=O)C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is NHFDXXPQLBEGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-4-27-21(26)17-16(18(23)12(2)3)19(24)20(25)22(17)15-7-5-13(6-8-15)14-9-10-28-11-14/h5-12,16-17H,4H2,1-3H3.
What are the key properties of ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate?
ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91808353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).