ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C35H30INO6S — CID 137022554

About ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137022554) has the molecular formula C35H30INO6S and a molecular weight of 719.60 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• PubChem CID: 137022554
• Molecular Formula: C35H30INO6S
• Molecular Weight: 719.60 g/mol
• Exact Mass: 719.08
• IUPAC Name: ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H30INO6S/c1-4-41-28-18-22(17-27(36)32(28)43-20-25-11-8-10-23-9-6-7-12-26(23)25)19-29-31(38)30(35(40)42-5-2)34(44-29)37-33(39)24-15-13-21(3)14-16-24/h6-19,38H,4-5,20H2,1-3H3/b29-19-,37-34-
• InChIKey: GWVTUNMZDCROBB-ZLIUZKCWSA-N
• XLogP: 8.43
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.60
LogP ≤ 5	8.43
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-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137022554) is ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1.

What is the InChIKey of ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The InChIKey is GWVTUNMZDCROBB-ZLIUZKCWSA-N. The full InChI is InChI=1S/C35H30INO6S/c1-4-41-28-18-22(17-27(36)32(28)43-20-25-11-8-10-23-9-6-7-12-26(23)25)19-29-31(38)30(35(40)42-5-2)34(44-29)37-33(39)24-15-13-21(3)14-16-24/h6-19,38H,4-5,20H2,1-3H3/b29-19-,37-34-.

What are the key properties of ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 719.60 g/mol, XLogP of 8.43, 9 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-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137022554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).