ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

C25H28N2O5S — CID 108691886

IUPACethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3cc(C)ccc3C)C2c2cccs2)CC1
InChIInChI=1S/C25H28N2O5S/c1-4-32-25(31)26-11-9-17(10-12-26)27-21(19-6-5-13-33-19)20(23(29)24(27)30)22(28)18-14-15(2)7-8-16(18)3/h5-8,13-14,17,21,28H,4,9-12H2,1-3H3/b22-20-
InChIKeyQLXGFFUAYPTOSN-XDOYNYLZSA-N
MW468.58 g/mol
LogP4.41
Rot. Bonds4

About ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108691886) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID108691886
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Nameethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3cc(C)ccc3C)C2c2cccs2)CC1
InChIInChI=1S/C25H28N2O5S/c1-4-32-25(31)26-11-9-17(10-12-26)27-21(19-6-5-13-33-19)20(23(29)24(27)30)22(28)18-14-15(2)7-8-16(18)3/h5-8,13-14,17,21,28H,4,9-12H2,1-3H3/b22-20-
InChIKeyQLXGFFUAYPTOSN-XDOYNYLZSA-N
XLogP4.41
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate 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

ethyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691909
ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691895
ethyl 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691914
ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691915
ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691908
ethyl 4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691893
ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691926
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624623
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663272
(4Z)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622835
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624580
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108691886) is ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3cc(C)ccc3C)C2c2cccs2)CC1.
What is the InChIKey of ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is QLXGFFUAYPTOSN-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-4-32-25(31)26-11-9-17(10-12-26)27-21(19-6-5-13-33-19)20(23(29)24(27)30)22(28)18-14-15(2)7-8-16(18)3/h5-8,13-14,17,21,28H,4,9-12H2,1-3H3/b22-20-.
What are the key properties of ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108691886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).