2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid

C24H26BrN4O4S+ — CID 137188462

About 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid

2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (PubChem CID 137188462) has the molecular formula C24H26BrN4O4S+ and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
• PubChem CID: 137188462
• Molecular Formula: C24H26BrN4O4S+
• Molecular Weight: 546.47 g/mol
• Exact Mass: 545.09
• IUPAC Name: 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
• SMILES: CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)ccc1OCC(=O)O
• InChI: InChI=1S/C24H25BrN4O4S/c1-2-3-4-7-12-34-24-27-23(32)21-16-8-5-6-9-18(16)26-22(29(21)28-24)17-13-15(25)10-11-19(17)33-14-20(30)31/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3,(H2,27,28,30,31,32)/p+1/t22-/m1/s1
• InChIKey: VIACKQFYUDRLBL-JOCHJYFZSA-O
• XLogP: 4.60
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (CID 137188462) is 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid is CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Br)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?

The InChIKey is VIACKQFYUDRLBL-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H25BrN4O4S/c1-2-3-4-7-12-34-24-27-23(32)21-16-8-5-6-9-18(16)26-22(29(21)28-24)17-13-15(25)10-11-19(17)33-14-20(30)31/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3,(H2,27,28,30,31,32)/p+1/t22-/m1/s1.

What are the key properties of 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?

2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid has a molecular weight of 546.47 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6R)-3-hexylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 137188462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).