About 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione (PubChem CID 87354288) has the molecular formula C31H23FN4OS2
and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione.
Molecular Properties
| Compound Name | 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione |
|---|
| PubChem CID | 87354288 |
|---|
| Molecular Formula | C31H23FN4OS2 |
|---|
| Molecular Weight | 550.68 g/mol |
|---|
| Exact Mass | 550.13 |
|---|
| IUPAC Name | 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione |
|---|
| SMILES | COc1cc(F)cc2nccc(Sc3ccc(Nc4nnc(C5=CC=C(C)CC5=S)c5ccccc45)cc3)c12 |
|---|
| InChI | InChI=1S/C31H23FN4OS2/c1-18-7-12-24(27(38)15-18)30-22-5-3-4-6-23(22)31(36-35-30)34-20-8-10-21(11-9-20)39-28-13-14-33-25-16-19(32)17-26(37-2)29(25)28/h3-14,16-17H,15H2,1-2H3,(H,34,36) |
|---|
| InChIKey | ISYXPWPMPMYFTE-UHFFFAOYSA-N |
|---|
| XLogP | 8.32 |
|---|
| TPSA | 59.93 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 550.68 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione 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 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione (CID 87354288) is 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione is COc1cc(F)cc2nccc(Sc3ccc(Nc4nnc(C5=CC=C(C)CC5=S)c5ccccc45)cc3)c12.
What is the InChIKey of 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The InChIKey is ISYXPWPMPMYFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4OS2/c1-18-7-12-24(27(38)15-18)30-22-5-3-4-6-23(22)31(36-35-30)34-20-8-10-21(11-9-20)39-28-13-14-33-25-16-19(32)17-26(37-2)29(25)28/h3-14,16-17H,15H2,1-2H3,(H,34,36).
What are the key properties of 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione has a molecular weight of 550.68 g/mol, XLogP of 8.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87354288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).