About ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate
ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate (PubChem CID 69155524) has the molecular formula C29H25BrN2O6S
and a molecular weight of 609.50 g/mol. Its IUPAC name is ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate.
Molecular Properties
| Compound Name | ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate |
|---|
| PubChem CID | 69155524 |
|---|
| Molecular Formula | C29H25BrN2O6S |
|---|
| Molecular Weight | 609.50 g/mol |
|---|
| Exact Mass | 608.06 |
|---|
| IUPAC Name | ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate |
|---|
| SMILES | CCOC(=O)C(N)=CC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1 |
|---|
| InChI | InChI=1S/C29H25BrN2O6S/c1-3-38-29(35)24(31)16-25(33)27-26(19-7-5-4-6-8-19)23-15-20(30)11-14-22(23)28(34)32(27)17-18-9-12-21(13-10-18)39(2,36)37/h4-16H,3,17,31H2,1-2H3 |
|---|
| InChIKey | BOSOSOOARQNMJN-UHFFFAOYSA-N |
|---|
| XLogP | 4.47 |
|---|
| TPSA | 125.53 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 609.50 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate 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 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate (CID 69155524) is ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate is CCOC(=O)C(N)=CC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate?
The InChIKey is BOSOSOOARQNMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O6S/c1-3-38-29(35)24(31)16-25(33)27-26(19-7-5-4-6-8-19)23-15-20(30)11-14-22(23)28(34)32(27)17-18-9-12-21(13-10-18)39(2,36)37/h4-16H,3,17,31H2,1-2H3.
What are the key properties of ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate?
ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate has a molecular weight of 609.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 69155524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).