2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate

C₂₄H₂₀O₈S₂ — CID 177486671

About 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate

2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate (PubChem CID 177486671) has the molecular formula C₂₄H₂₀O₈S₂ and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate
• PubChem CID: 177486671
• Molecular Formula: C₂₄H₂₀O₈S₂
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.06
• IUPAC Name: 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate
• SMILES: COCCOC(=O)c1cccc2c1S/C(=C1\Sc3c(C(=O)OCCOC)cccc3C1=O)C2=O
• InChI: InChI=1S/C24H20O8S2/c1-29-9-11-31-23(27)15-7-3-5-13-17(25)21(33-19(13)15)22-18(26)14-6-4-8-16(20(14)34-22)24(28)32-12-10-30-2/h3-8H,9-12H2,1-2H3/b22-21-
• InChIKey: BIWFWHUMPPVYNF-DQRAZIAOSA-N
• XLogP: 3.78
• TPSA: 105.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate?

The IUPAC name of 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate (CID 177486671) is 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate.

What is the SMILES notation for 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate?

The canonical SMILES for 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate is COCCOC(=O)c1cccc2c1S/C(=C1\Sc3c(C(=O)OCCOC)cccc3C1=O)C2=O.

What is the InChIKey of 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate?

The InChIKey is BIWFWHUMPPVYNF-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H20O8S2/c1-29-9-11-31-23(27)15-7-3-5-13-17(25)21(33-19(13)15)22-18(26)14-6-4-8-16(20(14)34-22)24(28)32-12-10-30-2/h3-8H,9-12H2,1-2H3/b22-21-.

What are the key properties of 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate?

2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2Z)-2-[7-(2-methoxyethoxycarbonyl)-3-oxo-1-benzothiophen-2-ylidene]-3-oxo-1-benzothiophene-7-carboxylate is sourced from PubChem (CID 177486671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177486671 — identifiers, structure, computed properties (public domain)

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