[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate

C36H34N2O6S — CID 156846309

About [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate

[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate (PubChem CID 156846309) has the molecular formula C36H34N2O6S and a molecular weight of 622.74 g/mol. Its IUPAC name is [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 156846309
• Molecular Formula: C36H34N2O6S
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.21
• IUPAC Name: [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
• SMILES: CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(=O)c4cccs4)cc3)ccc1n2CC
• InChI: InChI=1S/C36H34N2O6S/c1-4-6-7-8-10-30(37-44-23(3)39)35(41)26-15-19-32-29(22-26)28-21-25(14-18-31(28)38(32)5-2)34(40)24-12-16-27(17-13-24)43-36(42)33-11-9-20-45-33/h9,11-22H,4-8,10H2,1-3H3/b37-30+
• InChIKey: RESAZOKARXRSEZ-GGFUHWEBSA-N
• XLogP: 8.40
• TPSA: 104.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate (CID 156846309) is [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate.

What is the SMILES notation for [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate?

The canonical SMILES for [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate is CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(=O)c4cccs4)cc3)ccc1n2CC.

What is the InChIKey of [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate?

The InChIKey is RESAZOKARXRSEZ-GGFUHWEBSA-N. The full InChI is InChI=1S/C36H34N2O6S/c1-4-6-7-8-10-30(37-44-23(3)39)35(41)26-15-19-32-29(22-26)28-21-25(14-18-31(28)38(32)5-2)34(40)24-12-16-27(17-13-24)43-36(42)33-11-9-20-45-33/h9,11-22H,4-8,10H2,1-3H3/b37-30+.

What are the key properties of [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate?

[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate has a molecular weight of 622.74 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 156846309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).