7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C27H21BrN4O4S — CID 117057536

About 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057536) has the molecular formula C27H21BrN4O4S and a molecular weight of 577.46 g/mol. Its IUPAC name is 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

• Compound Name: 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
• PubChem CID: 117057536
• Molecular Formula: C27H21BrN4O4S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 576.05
• IUPAC Name: 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
• SMILES: CC(=O)Oc1ccc(Br)c(C2N(C(C)=O)c3ccccc3-c3c([O-])nc(SCc4ccccc4)n[n+]32)c1
• InChI: InChI=1S/C27H21BrN4O4S/c1-16(33)31-23-11-7-6-10-20(23)24-25(35)29-27(37-15-18-8-4-3-5-9-18)30-32(24)26(31)21-14-19(36-17(2)34)12-13-22(21)28/h3-14,26H,15H2,1-2H3
• InChIKey: SFJYCVJHFKNNFY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 99.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The IUPAC name of 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057536) is 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

What is the SMILES notation for 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The canonical SMILES for 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CC(=O)Oc1ccc(Br)c(C2N(C(C)=O)c3ccccc3-c3c([O-])nc(SCc4ccccc4)n[n+]32)c1.

What is the InChIKey of 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The InChIKey is SFJYCVJHFKNNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN4O4S/c1-16(33)31-23-11-7-6-10-20(23)24-25(35)29-27(37-15-18-8-4-3-5-9-18)30-32(24)26(31)21-14-19(36-17(2)34)12-13-22(21)28/h3-14,26H,15H2,1-2H3.

What are the key properties of 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 577.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).