ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate

C23H23BrN4O4S — CID 78418333

About ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 78418333) has the molecular formula C23H23BrN4O4S and a molecular weight of 531.43 g/mol. Its IUPAC name is ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 78418333
• Molecular Formula: C23H23BrN4O4S
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.06
• IUPAC Name: ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2ccc(CN3C(=O)C4C=C(Br)C=CC4=NC3=S)cc2)CC1
• InChI: InChI=1S/C23H23BrN4O4S/c1-2-32-23(31)27-11-9-26(10-12-27)20(29)16-5-3-15(4-6-16)14-28-21(30)18-13-17(24)7-8-19(18)25-22(28)33/h3-8,13,18H,2,9-12,14H2,1H3
• InChIKey: MAFYGTASZFWWTJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 82.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate (CID 78418333) is ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(CN3C(=O)C4C=C(Br)C=CC4=NC3=S)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate?

The InChIKey is MAFYGTASZFWWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4S/c1-2-32-23(31)27-11-9-26(10-12-27)20(29)16-5-3-15(4-6-16)14-28-21(30)18-13-17(24)7-8-19(18)25-22(28)33/h3-8,13,18H,2,9-12,14H2,1H3.

What are the key properties of ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate?

ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 531.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 78418333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).