[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate

C20H11FO4S — CID 2013363

IUPAC[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)O/C(=C/c1ccc(F)cc1)C2=O)c1cccs1
InChIInChI=1S/C20H11FO4S/c21-13-5-3-12(4-6-13)10-17-19(22)15-8-7-14(11-16(15)25-17)24-20(23)18-2-1-9-26-18/h1-11H/b17-10+
InChIKeyUEUGQMCIGDZVFJ-LICLKQGHSA-N
MW366.37 g/mol
LogP4.72
Rot. Bonds3

About [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate

[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (PubChem CID 2013363) has the molecular formula C20H11FO4S and a molecular weight of 366.37 g/mol. Its IUPAC name is [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
PubChem CID2013363
Molecular FormulaC20H11FO4S
Molecular Weight366.37 g/mol
Exact Mass366.04
IUPAC Name[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)O/C(=C/c1ccc(F)cc1)C2=O)c1cccs1
InChIInChI=1S/C20H11FO4S/c21-13-5-3-12(4-6-13)10-17-19(22)15-8-7-14(11-16(15)25-17)24-20(23)18-2-1-9-26-18/h1-11H/b17-10+
InChIKeyUEUGQMCIGDZVFJ-LICLKQGHSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 1192623
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 4729555
[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2014156
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5264598
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315613
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 940852
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2032951
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The IUPAC name of [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (CID 2013363) is [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is O=C(Oc1ccc2c(c1)O/C(=C/c1ccc(F)cc1)C2=O)c1cccs1.
What is the InChIKey of [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The InChIKey is UEUGQMCIGDZVFJ-LICLKQGHSA-N. The full InChI is InChI=1S/C20H11FO4S/c21-13-5-3-12(4-6-13)10-17-19(22)15-8-7-14(11-16(15)25-17)24-20(23)18-2-1-9-26-18/h1-11H/b17-10+.
What are the key properties of [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2013363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).