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

C22H16BrN4O2S2+ — CID 136940402

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

7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940402) has the molecular formula C22H16BrN4O2S2+ and a molecular weight of 512.43 g/mol. Its IUPAC name is 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 136940402
• Molecular Formula: C22H16BrN4O2S2+
• Molecular Weight: 512.43 g/mol
• Exact Mass: 510.99
• IUPAC Name: 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Br)s1
• 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/p+1
• InChIKey: CRBBSSZZWLFLSA-UHFFFAOYSA-O
• XLogP: 4.48
• TPSA: 69.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940402) is 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

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

The canonical SMILES for 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Br)s1.

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

The InChIKey is CRBBSSZZWLFLSA-UHFFFAOYSA-O. 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/p+1.

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

7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 512.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzoyl-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).