(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione

C20H21NO5S — CID 108624275

IUPAC(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cc(OC)ccc2OC)C1c1cccs1
InChIInChI=1S/C20H21NO5S/c1-4-9-21-17(15-6-5-10-27-15)16(19(23)20(21)24)18(22)13-11-12(25-2)7-8-14(13)26-3/h5-8,10-11,17,22H,4,9H2,1-3H3/b18-16-
InChIKeyUNDMWEFHGYDXEN-VLGSPTGOSA-N
MW387.46 g/mol
LogP3.60
Rot. Bonds6

About (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624275) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108624275
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cc(OC)ccc2OC)C1c1cccs1
InChIInChI=1S/C20H21NO5S/c1-4-9-21-17(15-6-5-10-27-15)16(19(23)20(21)24)18(22)13-11-12(25-2)7-8-14(13)26-3/h5-8,10-11,17,22H,4,9H2,1-3H3/b18-16-
InChIKeyUNDMWEFHGYDXEN-VLGSPTGOSA-N
XLogP3.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.60
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-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624398
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652177
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624292
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692047
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161398
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691997
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691966
(4Z)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624343
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447937
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624232
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624275) is (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cc(OC)ccc2OC)C1c1cccs1.
What is the InChIKey of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UNDMWEFHGYDXEN-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-4-9-21-17(15-6-5-10-27-15)16(19(23)20(21)24)18(22)13-11-12(25-2)7-8-14(13)26-3/h5-8,10-11,17,22H,4,9H2,1-3H3/b18-16-.
What are the key properties of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 387.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).