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'} |
|---|
Analyze ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).