[(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate

C33H28N2O4S — CID 118902034

About [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate

[(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 118902034) has the molecular formula C33H28N2O4S and a molecular weight of 548.66 g/mol. Its IUPAC name is [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
• PubChem CID: 118902034
• Molecular Formula: C33H28N2O4S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.18
• IUPAC Name: [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
• SMILES: CCn1c2ccc(C(=O)/C(CCC3CC3)=N/OC(=O)c3ccccc3)cc2c2cc(C(=O)c3cccs3)ccc21
• InChI: InChI=1S/C33H28N2O4S/c1-2-35-28-16-13-23(19-25(28)26-20-24(14-17-29(26)35)32(37)30-9-6-18-40-30)31(36)27(15-12-21-10-11-21)34-39-33(38)22-7-4-3-5-8-22/h3-9,13-14,16-21H,2,10-12,15H2,1H3/b34-27+
• InChIKey: VUGKQWIUZCMKDF-DNGXXSEMSA-N
• XLogP: 7.69
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	7.69
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?

The IUPAC name of [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate (CID 118902034) is [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?

The canonical SMILES for [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate is CCn1c2ccc(C(=O)/C(CCC3CC3)=N/OC(=O)c3ccccc3)cc2c2cc(C(=O)c3cccs3)ccc21.

What is the InChIKey of [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?

The InChIKey is VUGKQWIUZCMKDF-DNGXXSEMSA-N. The full InChI is InChI=1S/C33H28N2O4S/c1-2-35-28-16-13-23(19-25(28)26-20-24(14-17-29(26)35)32(37)30-9-6-18-40-30)31(36)27(15-12-21-10-11-21)34-39-33(38)22-7-4-3-5-8-22/h3-9,13-14,16-21H,2,10-12,15H2,1H3/b34-27+.

What are the key properties of [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?

[(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 548.66 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-cyclopropyl-1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 118902034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).