(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione

C18H18N2O3S — CID 108663107

IUPAC(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1sccc1C
InChIInChI=1S/C18H18N2O3S/c1-3-9-20-14(17-11(2)6-10-24-17)13(16(22)18(20)23)15(21)12-4-7-19-8-5-12/h4-8,10,14,21H,3,9H2,1-2H3/b15-13-
InChIKeyWAMJXKBHPXOFJX-SQFISAMPSA-N
MW342.42 g/mol
LogP3.28
Rot. Bonds4

About (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108663107) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
PubChem CID108663107
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1sccc1C
InChIInChI=1S/C18H18N2O3S/c1-3-9-20-14(17-11(2)6-10-24-17)13(16(22)18(20)23)15(21)12-4-7-19-8-5-12/h4-8,10,14,21H,3,9H2,1-2H3/b15-13-
InChIKeyWAMJXKBHPXOFJX-SQFISAMPSA-N
XLogP3.28
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696601
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663075
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662904
(4Z)-1-cyclopentyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663281
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662732
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663149
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663139
(4Z)-1-butyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624213
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662833
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108661381
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661560
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610901

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione (CID 108663107) is (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccncc2)C1c1sccc1C.
What is the InChIKey of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is WAMJXKBHPXOFJX-SQFISAMPSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-9-20-14(17-11(2)6-10-24-17)13(16(22)18(20)23)15(21)12-4-7-19-8-5-12/h4-8,10,14,21H,3,9H2,1-2H3/b15-13-.
What are the key properties of (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 342.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108663107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).