About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate (PubChem CID 89134486) has the molecular formula C39H33ClN2O4S
and a molecular weight of 661.22 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate.
Molecular Properties
| Compound Name | [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate |
|---|
| PubChem CID | 89134486 |
|---|
| Molecular Formula | C39H33ClN2O4S |
|---|
| Molecular Weight | 661.22 g/mol |
|---|
| Exact Mass | 660.18 |
|---|
| IUPAC Name | [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate |
|---|
| SMILES | C=C/C=C(\C=C)C(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC |
|---|
| InChI | InChI=1S/C39H33ClN2O4S/c1-5-10-26(6-2)39(45)46-41-34(21-22-47-30-17-15-29(40)16-18-30)38(44)28-14-20-36-33(24-28)32-23-27(13-19-35(32)42(36)7-3)37(43)31-12-9-8-11-25(31)4/h5-6,8-20,23-24H,1-2,7,21-22H2,3-4H3/b26-10+,41-34+ |
|---|
| InChIKey | OGJSCNGSFMVFFN-LDDNJYCQSA-N |
|---|
| XLogP | 9.57 |
|---|
| TPSA | 77.73 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 661.22 |
| LogP ≤ 5 | 9.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate 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-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate?
The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate (CID 89134486) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate.
What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate?
The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate is C=C/C=C(\C=C)C(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.
What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate?
The InChIKey is OGJSCNGSFMVFFN-LDDNJYCQSA-N. The full InChI is InChI=1S/C39H33ClN2O4S/c1-5-10-26(6-2)39(45)46-41-34(21-22-47-30-17-15-29(40)16-18-30)38(44)28-14-20-36-33(24-28)32-23-27(13-19-35(32)42(36)7-3)37(43)31-12-9-8-11-25(31)4/h5-6,8-20,23-24H,1-2,7,21-22H2,3-4H3/b26-10+,41-34+.
What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate?
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate has a molecular weight of 661.22 g/mol, XLogP of 9.57, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate is sourced from PubChem (CID 89134486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).