[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate

C23H16O5S — CID 2032951

About [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate

[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (PubChem CID 2032951) has the molecular formula C23H16O5S and a molecular weight of 404.44 g/mol. Its IUPAC name is [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
• PubChem CID: 2032951
• Molecular Formula: C23H16O5S
• Molecular Weight: 404.44 g/mol
• Exact Mass: 404.07
• IUPAC Name: [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
• SMILES: COc1ccccc1/C=C/C=C1/Oc2cc(OC(=O)c3cccs3)ccc2C1=O
• InChI: InChI=1S/C23H16O5S/c1-26-18-8-3-2-6-15(18)7-4-9-19-22(24)17-12-11-16(14-20(17)28-19)27-23(25)21-10-5-13-29-21/h2-14H,1H3/b7-4+,19-9+
• InChIKey: PPQOUVZFNIUKEY-DJWBSWRTSA-N
• XLogP: 5.15
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?

The IUPAC name of [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate (CID 2032951) is [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate.

What is the SMILES notation for [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?

The canonical SMILES for [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is COc1ccccc1/C=C/C=C1/Oc2cc(OC(=O)c3cccs3)ccc2C1=O.

What is the InChIKey of [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?

The InChIKey is PPQOUVZFNIUKEY-DJWBSWRTSA-N. The full InChI is InChI=1S/C23H16O5S/c1-26-18-8-3-2-6-15(18)7-4-9-19-22(24)17-12-11-16(14-20(17)28-19)27-23(25)21-10-5-13-29-21/h2-14H,1H3/b7-4+,19-9+.

What are the key properties of [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate?

[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2032951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).