ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C25H22INO5S — CID 137120817

About ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137120817) has the molecular formula C25H22INO5S and a molecular weight of 575.42 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137120817
• Molecular Formula: C25H22INO5S
• Molecular Weight: 575.42 g/mol
• Exact Mass: 575.03
• IUPAC Name: ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: C#CCOc1c(I)cc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OCC)=C2O)cc1OCC
• InChI: InChI=1S/C25H22INO5S/c1-4-12-32-23-18(26)13-16(14-19(23)30-5-2)15-20-22(28)21(25(29)31-6-3)24(33-20)27-17-10-8-7-9-11-17/h1,7-11,13-15,28H,5-6,12H2,2-3H3/b20-15-,27-24-
• InChIKey: BRKAHUGKAQPBRS-GVIDBFLSSA-N
• XLogP: 5.89
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.42
LogP ≤ 5	5.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137120817) is ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is C#CCOc1c(I)cc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OCC)=C2O)cc1OCC.

What is the InChIKey of ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The InChIKey is BRKAHUGKAQPBRS-GVIDBFLSSA-N. The full InChI is InChI=1S/C25H22INO5S/c1-4-12-32-23-18(26)13-16(14-19(23)30-5-2)15-20-22(28)21(25(29)31-6-3)24(33-20)27-17-10-8-7-9-11-17/h1,7-11,13-15,28H,5-6,12H2,2-3H3/b20-15-,27-24-.

What are the key properties of ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 575.42 g/mol, XLogP of 5.89, 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-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137120817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).