(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione

C17H14FNO4S — CID 110277003

IUPAC(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(C)C1c1cccs1
InChIInChI=1S/C17H14FNO4S/c1-19-14(12-4-3-7-24-12)13(16(21)17(19)22)15(20)10-8-9(18)5-6-11(10)23-2/h3-8,14,20H,1-2H3/b15-13+
InChIKeyAPNXBPJPGFRRCT-FYWRMAATSA-N
MW347.37 g/mol
LogP2.95
Rot. Bonds3

About (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 110277003) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID110277003
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(C)C1c1cccs1
InChIInChI=1S/C17H14FNO4S/c1-19-14(12-4-3-7-24-12)13(16(21)17(19)22)15(20)10-8-9(18)5-6-11(10)23-2/h3-8,14,20H,1-2H3/b15-13+
InChIKeyAPNXBPJPGFRRCT-FYWRMAATSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.95
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)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622019
(5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 42536475
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588545
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623293
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624398
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587320
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622044
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721773
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575370
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614159

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 110277003) is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(C)C1c1cccs1.
What is the InChIKey of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is APNXBPJPGFRRCT-FYWRMAATSA-N. The full InChI is InChI=1S/C17H14FNO4S/c1-19-14(12-4-3-7-24-12)13(16(21)17(19)22)15(20)10-8-9(18)5-6-11(10)23-2/h3-8,14,20H,1-2H3/b15-13+.
What are the key properties of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 347.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 110277003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).