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

C34H28BrNO6S — CID 137023031

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

ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137023031) has the molecular formula C34H28BrNO6S and a molecular weight of 658.57 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• PubChem CID: 137023031
• Molecular Formula: C34H28BrNO6S
• Molecular Weight: 658.57 g/mol
• Exact Mass: 657.08
• IUPAC Name: ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)S/C1=N\C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H28BrNO6S/c1-4-41-34(39)29-30(37)28(43-33(29)36-32(38)23-14-12-20(2)13-15-23)18-21-16-26(35)31(27(17-21)40-3)42-19-24-10-7-9-22-8-5-6-11-25(22)24/h5-18,37H,4,19H2,1-3H3/b28-18-,36-33-
• InChIKey: ZXGAXRAKSHQRMA-TVTAWPCUSA-N
• XLogP: 8.20
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137023031) is ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

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

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

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

The InChIKey is ZXGAXRAKSHQRMA-TVTAWPCUSA-N. The full InChI is InChI=1S/C34H28BrNO6S/c1-4-41-34(39)29-30(37)28(43-33(29)36-32(38)23-14-12-20(2)13-15-23)18-21-16-26(35)31(27(17-21)40-3)42-19-24-10-7-9-22-8-5-6-11-25(22)24/h5-18,37H,4,19H2,1-3H3/b28-18-,36-33-.

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

ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 658.57 g/mol, XLogP of 8.20, 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-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137023031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).