[4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate

C24H22BrN4O5S+ — CID 136939896

About [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate

[4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate (PubChem CID 136939896) has the molecular formula C24H22BrN4O5S+ and a molecular weight of 558.43 g/mol. Its IUPAC name is [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate
• PubChem CID: 136939896
• Molecular Formula: C24H22BrN4O5S+
• Molecular Weight: 558.43 g/mol
• Exact Mass: 557.05
• IUPAC Name: [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate
• SMILES: C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cc(Br)c(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C24H21BrN4O5S/c1-5-10-35-24-26-22(32)20-16-8-6-7-9-18(16)28(13(2)30)23(29(20)27-24)15-11-17(25)21(34-14(3)31)19(12-15)33-4/h5-9,11-12,23H,1,10H2,2-4H3/p+1
• InChIKey: HZMQIRVXLIRHRB-UHFFFAOYSA-O
• XLogP: 3.61
• TPSA: 105.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate?

The IUPAC name of [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate (CID 136939896) is [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate.

What is the SMILES notation for [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate?

The canonical SMILES for [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate is C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cc(Br)c(OC(C)=O)c(OC)c1.

What is the InChIKey of [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate?

The InChIKey is HZMQIRVXLIRHRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21BrN4O5S/c1-5-10-35-24-26-22(32)20-16-8-6-7-9-18(16)28(13(2)30)23(29(20)27-24)15-11-17(25)21(34-14(3)31)19(12-15)33-4/h5-9,11-12,23H,1,10H2,2-4H3/p+1.

What are the key properties of [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate?

[4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate has a molecular weight of 558.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(7-acetyl-1-oxo-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 136939896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).