4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile

C24H18N2O4S — CID 108623341

IUPAC4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccs2)c1
InChIInChI=1S/C24H18N2O4S/c1-2-30-18-6-3-5-16(13-18)22(27)20-21(19-7-4-12-31-19)26(24(29)23(20)28)17-10-8-15(14-25)9-11-17/h3-13,21,27H,2H2,1H3/b22-20-
InChIKeyYLKWHNSUDPLZQO-XDOYNYLZSA-N
MW430.49 g/mol
LogP4.64
Rot. Bonds5

About 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile

4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 108623341) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
PubChem CID108623341
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccs2)c1
InChIInChI=1S/C24H18N2O4S/c1-2-30-18-6-3-5-16(13-18)22(27)20-21(19-7-4-12-31-19)26(24(29)23(20)28)17-10-8-15(14-25)9-11-17/h3-13,21,27H,2H2,1H3/b22-20-
InChIKeyYLKWHNSUDPLZQO-XDOYNYLZSA-N
XLogP4.64
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.64
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'}

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Related Compounds

(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622993
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
2-methylpropyl 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722082
4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655472
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586922
[4-[(3Z)-1-(4-cyanophenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687867
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587610
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108704630
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622939
4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
CID 108623397
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622156

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile (CID 108623341) is 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccs2)c1.
What is the InChIKey of 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is YLKWHNSUDPLZQO-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-2-30-18-6-3-5-16(13-18)22(27)20-21(19-7-4-12-31-19)26(24(29)23(20)28)17-10-8-15(14-25)9-11-17/h3-13,21,27H,2H2,1H3/b22-20-.
What are the key properties of 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile?
4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 430.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108623341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).