6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide

C24H25BrN4O2S — CID 78340557

About 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide

6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide (PubChem CID 78340557) has the molecular formula C24H25BrN4O2S and a molecular weight of 513.46 g/mol. Its IUPAC name is 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide
• PubChem CID: 78340557
• Molecular Formula: C24H25BrN4O2S
• Molecular Weight: 513.46 g/mol
• Exact Mass: 512.09
• IUPAC Name: 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C24H25BrN4O2S/c25-17-9-10-21-19(14-17)23(31)29(24(32)28-21)13-5-1-2-8-22(30)26-12-11-16-15-27-20-7-4-3-6-18(16)20/h3-4,6-7,9-10,14-15,19,27H,1-2,5,8,11-13H2,(H,26,30)
• InChIKey: ZWTZKCRUQFKCFV-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 77.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide?

The IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide (CID 78340557) is 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide.

What is the SMILES notation for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide?

The canonical SMILES for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide is O=C(CCCCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)NCCc1c[nH]c2ccccc12.

What is the InChIKey of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide?

The InChIKey is ZWTZKCRUQFKCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O2S/c25-17-9-10-21-19(14-17)23(31)29(24(32)28-21)13-5-1-2-8-22(30)26-12-11-16-15-27-20-7-4-3-6-18(16)20/h3-4,6-7,9-10,14-15,19,27H,1-2,5,8,11-13H2,(H,26,30).

What are the key properties of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide?

6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide has a molecular weight of 513.46 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide is sourced from PubChem (CID 78340557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).