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

C20H10ClFO4S — CID 2014156

IUPAC[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)O/C(=C/c1c(F)cccc1Cl)C2=O)c1cccs1
InChIInChI=1S/C20H10ClFO4S/c21-14-3-1-4-15(22)13(14)10-17-19(23)12-7-6-11(9-16(12)26-17)25-20(24)18-5-2-8-27-18/h1-10H/b17-10+
InChIKeyFTDUSMHNAUEXNY-LICLKQGHSA-N
MW400.81 g/mol
LogP5.38
Rot. Bonds3

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

[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (PubChem CID 2014156) has the molecular formula C20H10ClFO4S and a molecular weight of 400.81 g/mol. Its IUPAC name is [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
PubChem CID2014156
Molecular FormulaC20H10ClFO4S
Molecular Weight400.81 g/mol
Exact Mass400.00
IUPAC Name[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)O/C(=C/c1c(F)cccc1Cl)C2=O)c1cccs1
InChIInChI=1S/C20H10ClFO4S/c21-14-3-1-4-15(22)13(14)10-17-19(23)12-7-6-11(9-16(12)26-17)25-20(24)18-5-2-8-27-18/h1-10H/b17-10+
InChIKeyFTDUSMHNAUEXNY-LICLKQGHSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.81
LogP ≤ 55.38
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

[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 3984008
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 2021148
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 3984312
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5210066
[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2013363
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264645
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 4729555
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 1192623
methyl (2S)-2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2015005
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
2-[[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 3741550

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The IUPAC name of [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (CID 2014156) is [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is O=C(Oc1ccc2c(c1)O/C(=C/c1c(F)cccc1Cl)C2=O)c1cccs1.
What is the InChIKey of [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The InChIKey is FTDUSMHNAUEXNY-LICLKQGHSA-N. The full InChI is InChI=1S/C20H10ClFO4S/c21-14-3-1-4-15(22)13(14)10-17-19(23)12-7-6-11(9-16(12)26-17)25-20(24)18-5-2-8-27-18/h1-10H/b17-10+.
What are the key properties of [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate has a molecular weight of 400.81 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2014156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).