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

C30H23BrN2O5S — CID 137171105

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

ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137171105) has the molecular formula C30H23BrN2O5S and a molecular weight of 603.49 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
• PubChem CID: 137171105
• Molecular Formula: C30H23BrN2O5S
• Molecular Weight: 603.49 g/mol
• Exact Mass: 602.05
• IUPAC Name: ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)S/C1=N\C(=O)c1ccccc1C
• InChI: InChI=1S/C30H23BrN2O5S/c1-3-37-30(36)26-27(34)25(39-29(26)33-28(35)23-11-7-4-8-18(23)2)15-21-14-22(31)12-13-24(21)38-17-20-10-6-5-9-19(20)16-32/h4-15,34H,3,17H2,1-2H3/b25-15-,33-29-
• InChIKey: HXEHNGNXIXQYCV-UTUXFXEISA-N
• XLogP: 6.91
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	6.91
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-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 137171105) is ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)S/C1=N\C(=O)c1ccccc1C.

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

The InChIKey is HXEHNGNXIXQYCV-UTUXFXEISA-N. The full InChI is InChI=1S/C30H23BrN2O5S/c1-3-37-30(36)26-27(34)25(39-29(26)33-28(35)23-11-7-4-8-18(23)2)15-21-14-22(31)12-13-24(21)38-17-20-10-6-5-9-19(20)16-32/h4-15,34H,3,17H2,1-2H3/b25-15-,33-29-.

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

ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 603.49 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137171105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).