[(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate

C34H33N3O4S — CID 145280224

About [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate

[(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate (PubChem CID 145280224) has the molecular formula C34H33N3O4S and a molecular weight of 579.72 g/mol. Its IUPAC name is [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate
• PubChem CID: 145280224
• Molecular Formula: C34H33N3O4S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.22
• IUPAC Name: [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate
• SMILES: CCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3cccs3)cc2)c2ccc3ccccc3c12
• InChI: InChI=1S/C34H33N3O4S/c1-4-5-6-7-13-30(35-40-23(2)38)29-22-37(31-20-17-25-11-8-9-12-28(25)33(29)31)27-18-15-26(16-19-27)34(36-41-24(3)39)32-14-10-21-42-32/h8-12,14-22H,4-7,13H2,1-3H3/b35-30+,36-34-
• InChIKey: ZTVAQEWFUGSHEY-TZCYEVNBSA-N
• XLogP: 8.40
• TPSA: 82.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate?

The IUPAC name of [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate (CID 145280224) is [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate.

What is the SMILES notation for [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate?

The canonical SMILES for [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate is CCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3cccs3)cc2)c2ccc3ccccc3c12.

What is the InChIKey of [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate?

The InChIKey is ZTVAQEWFUGSHEY-TZCYEVNBSA-N. The full InChI is InChI=1S/C34H33N3O4S/c1-4-5-6-7-13-30(35-40-23(2)38)29-22-37(31-20-17-25-11-8-9-12-28(25)33(29)31)27-18-15-26(16-19-27)34(36-41-24(3)39)32-14-10-21-42-32/h8-12,14-22H,4-7,13H2,1-3H3/b35-30+,36-34-.

What are the key properties of [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate?

[(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate has a molecular weight of 579.72 g/mol, XLogP of 8.40, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[3-[4-[(Z)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]phenyl]benzo[e]indol-1-yl]heptylideneamino] acetate is sourced from PubChem (CID 145280224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).