ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

C22H23N3O5S — CID 108691895

IUPACethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccs2)CC1
InChIInChI=1S/C22H23N3O5S/c1-2-30-22(29)24-11-7-15(8-12-24)25-18(16-4-3-13-31-16)17(20(27)21(25)28)19(26)14-5-9-23-10-6-14/h3-6,9-10,13,15,18,26H,2,7-8,11-12H2,1H3/b19-17-
InChIKeyQKXTYJWVLTWUHM-ZPHPHTNESA-N
MW441.51 g/mol
LogP3.19
Rot. Bonds4

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

ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108691895) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID108691895
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Nameethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccs2)CC1
InChIInChI=1S/C22H23N3O5S/c1-2-30-22(29)24-11-7-15(8-12-24)25-18(16-4-3-13-31-16)17(20(27)21(25)28)19(26)14-5-9-23-10-6-14/h3-6,9-10,13,15,18,26H,2,7-8,11-12H2,1H3/b19-17-
InChIKeyQKXTYJWVLTWUHM-ZPHPHTNESA-N
XLogP3.19
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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-[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-[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-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691886
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-(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
ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692793
ethyl 4-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692256
ethyl 4-[(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692729
(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108691895) is ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccs2)CC1.
What is the InChIKey of ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is QKXTYJWVLTWUHM-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-2-30-22(29)24-11-7-15(8-12-24)25-18(16-4-3-13-31-16)17(20(27)21(25)28)19(26)14-5-9-23-10-6-14/h3-6,9-10,13,15,18,26H,2,7-8,11-12H2,1H3/b19-17-.
What are the key properties of ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108691895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).