7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C22H15BrN4O2S2 — CID 117057630

About 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057630) has the molecular formula C22H15BrN4O2S2 and a molecular weight of 511.43 g/mol. Its IUPAC name is 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

• Compound Name: 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
• PubChem CID: 117057630
• Molecular Formula: C22H15BrN4O2S2
• Molecular Weight: 511.43 g/mol
• Exact Mass: 509.98
• IUPAC Name: 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
• SMILES: CSc1nc([O-])c2[n+](n1)C(c1ccc(Br)s1)N(C(=O)c1ccccc1)c1ccccc1-2
• InChI: InChI=1S/C22H15BrN4O2S2/c1-30-22-24-19(28)18-14-9-5-6-10-15(14)26(21(29)13-7-3-2-4-8-13)20(27(18)25-22)16-11-12-17(23)31-16/h2-12,20H,1H3
• InChIKey: CRBBSSZZWLFLSA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 73.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The IUPAC name of 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057630) is 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

What is the SMILES notation for 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The canonical SMILES for 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CSc1nc([O-])c2[n+](n1)C(c1ccc(Br)s1)N(C(=O)c1ccccc1)c1ccccc1-2.

What is the InChIKey of 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

The InChIKey is CRBBSSZZWLFLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O2S2/c1-30-22-24-19(28)18-14-9-5-6-10-15(14)26(21(29)13-7-3-2-4-8-13)20(27(18)25-22)16-11-12-17(23)31-16/h2-12,20H,1H3.

What are the key properties of 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?

7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 511.43 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).