ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

C26H26INO6S — CID 137170551

About ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137170551) has the molecular formula C26H26INO6S and a molecular weight of 607.47 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
• PubChem CID: 137170551
• Molecular Formula: C26H26INO6S
• Molecular Weight: 607.47 g/mol
• Exact Mass: 607.05
• IUPAC Name: ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCC)c(OCC)c2)S/C1=N\C(=O)c1ccccc1C
• InChI: InChI=1S/C26H26INO6S/c1-5-32-19-13-16(12-18(27)23(19)33-6-2)14-20-22(29)21(26(31)34-7-3)25(35-20)28-24(30)17-11-9-8-10-15(17)4/h8-14,29H,5-7H2,1-4H3/b20-14-,28-25-
• InChIKey: GICZABDKGAFSAQ-ARIIHFJZSA-N
• XLogP: 6.10
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.47
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 137170551) is ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCC)c(OCC)c2)S/C1=N\C(=O)c1ccccc1C.

What is the InChIKey of ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?

The InChIKey is GICZABDKGAFSAQ-ARIIHFJZSA-N. The full InChI is InChI=1S/C26H26INO6S/c1-5-32-19-13-16(12-18(27)23(19)33-6-2)14-20-22(29)21(26(31)34-7-3)25(35-20)28-24(30)17-11-9-8-10-15(17)4/h8-14,29H,5-7H2,1-4H3/b20-14-,28-25-.

What are the key properties of ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?

ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 607.47 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137170551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).