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

C26H30N2O6S — CID 108691908

IUPACethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccs2)CC1
InChIInChI=1S/C26H30N2O6S/c1-4-33-26(32)27-13-11-18(12-14-27)28-22(20-6-5-15-35-20)21(24(30)25(28)31)23(29)17-7-9-19(10-8-17)34-16(2)3/h5-10,15-16,18,22,29H,4,11-14H2,1-3H3/b23-21-
InChIKeyNUMPZYMESZXCOI-LNVKXUELSA-N
MW498.60 g/mol
LogP4.58
Rot. Bonds6

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

ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108691908) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID108691908
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Nameethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccs2)CC1
InChIInChI=1S/C26H30N2O6S/c1-4-33-26(32)27-13-11-18(12-14-27)28-22(20-6-5-15-35-20)21(24(30)25(28)31)23(29)17-7-9-19(10-8-17)34-16(2)3/h5-10,15-16,18,22,29H,4,11-14H2,1-3H3/b23-21-
InChIKeyNUMPZYMESZXCOI-LNVKXUELSA-N
XLogP4.58
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.58
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(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691895
ethyl 4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691893
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-[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-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691926
ethyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691909
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624310
(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623943
(4Z)-1-butyl-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624226
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108691908) is ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccs2)CC1.
What is the InChIKey of ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is NUMPZYMESZXCOI-LNVKXUELSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-4-33-26(32)27-13-11-18(12-14-27)28-22(20-6-5-15-35-20)21(24(30)25(28)31)23(29)17-7-9-19(10-8-17)34-16(2)3/h5-10,15-16,18,22,29H,4,11-14H2,1-3H3/b23-21-.
What are the key properties of ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 4.58, 6 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-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108691908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).