About (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
(E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 137317961) has the molecular formula C28H23N5O2S
and a molecular weight of 493.59 g/mol. Its IUPAC name is (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
Molecular Properties
| Compound Name | (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile |
|---|
| PubChem CID | 137317961 |
|---|
| Molecular Formula | C28H23N5O2S |
|---|
| Molecular Weight | 493.59 g/mol |
|---|
| Exact Mass | 493.16 |
|---|
| IUPAC Name | (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile |
|---|
| SMILES | CCc1ccc(-n2c(SC/C(O)=C(/C#N)c3nc4ccccc4n3C)nc3ccccc3c2=O)cc1 |
|---|
| InChI | InChI=1S/C28H23N5O2S/c1-3-18-12-14-19(15-13-18)33-27(35)20-8-4-5-9-22(20)31-28(33)36-17-25(34)21(16-29)26-30-23-10-6-7-11-24(23)32(26)2/h4-15,34H,3,17H2,1-2H3/b25-21+ |
|---|
| InChIKey | JWQOSCHFZFIPHF-NJNXFGOHSA-N |
|---|
| XLogP | 5.42 |
|---|
| TPSA | 96.73 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 493.59 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
|---|
Analyze (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile 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 (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 137317961) is (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is CCc1ccc(-n2c(SC/C(O)=C(/C#N)c3nc4ccccc4n3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is JWQOSCHFZFIPHF-NJNXFGOHSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-3-18-12-14-19(15-13-18)33-27(35)20-8-4-5-9-22(20)31-28(33)36-17-25(34)21(16-29)26-30-23-10-6-7-11-24(23)32(26)2/h4-15,34H,3,17H2,1-2H3/b25-21+.
What are the key properties of (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
(E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 493.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 137317961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).