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

C21H14O5S — CID 1192623

IUPAC[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc1
InChIInChI=1S/C21H14O5S/c1-24-14-6-4-13(5-7-14)11-18-20(22)16-9-8-15(12-17(16)26-18)25-21(23)19-3-2-10-27-19/h2-12H,1H3/b18-11-
InChIKeyAXAWLPARGKGNDP-WQRHYEAKSA-N
MW378.41 g/mol
LogP4.59
Rot. Bonds4

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

[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (PubChem CID 1192623) has the molecular formula C21H14O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
PubChem CID1192623
Molecular FormulaC21H14O5S
Molecular Weight378.41 g/mol
Exact Mass378.06
IUPAC Name[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc1
InChIInChI=1S/C21H14O5S/c1-24-14-6-4-13(5-7-14)11-18-20(22)16-9-8-15(12-17(16)26-18)25-21(23)19-3-2-10-27-19/h2-12H,1H3/b18-11-
InChIKeyAXAWLPARGKGNDP-WQRHYEAKSA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2E)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2013363
[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] pyridine-4-carboxylate
CID 1192625
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4029131
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2032951
[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2014156
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3938574
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The IUPAC name of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (CID 1192623) is [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
The InChIKey is AXAWLPARGKGNDP-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H14O5S/c1-24-14-6-4-13(5-7-14)11-18-20(22)16-9-8-15(12-17(16)26-18)25-21(23)19-3-2-10-27-19/h2-12H,1H3/b18-11-.
What are the key properties of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is sourced from PubChem (CID 1192623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).