ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C28H31NO5S — CID 135675090

About ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 135675090) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• PubChem CID: 135675090
• Molecular Formula: C28H31NO5S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.19
• IUPAC Name: ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C\c2cc(C(C)C)c(OCC)cc2C)S/C1=N\C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H31NO5S/c1-7-33-22-13-18(6)20(14-21(22)16(3)4)15-23-25(30)24(28(32)34-8-2)27(35-23)29-26(31)19-11-9-17(5)10-12-19/h9-16,30H,7-8H2,1-6H3/b23-15+,29-27-
• InChIKey: QPPGRZNRUNAQKR-KPBLUWHNSA-N
• XLogP: 6.53
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 135675090) is ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cc(C(C)C)c(OCC)cc2C)S/C1=N\C(=O)c1ccc(C)cc1.

What is the InChIKey of ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

The InChIKey is QPPGRZNRUNAQKR-KPBLUWHNSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-7-33-22-13-18(6)20(14-21(22)16(3)4)15-23-25(30)24(28(32)34-8-2)27(35-23)29-26(31)19-11-9-17(5)10-12-19/h9-16,30H,7-8H2,1-6H3/b23-15+,29-27-.

What are the key properties of ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?

ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135675090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).