(6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C19H16Br3N4O3S+ — CID 137188925

About (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188925) has the molecular formula C19H16Br3N4O3S+ and a molecular weight of 620.14 g/mol. Its IUPAC name is (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137188925
• Molecular Formula: C19H16Br3N4O3S+
• Molecular Weight: 620.14 g/mol
• Exact Mass: 616.85
• IUPAC Name: (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(OC)c(O)c(Br)c1Br
• InChI: InChI=1S/C19H15Br3N4O3S/c1-3-30-19-24-18(28)15-9-6-8(20)4-5-11(9)23-17(26(15)25-19)10-7-12(29-2)16(27)14(22)13(10)21/h4-7,17H,3H2,1-2H3,(H2,24,25,27,28)/p+1/t17-/m1/s1
• InChIKey: MYBKAVAXSREOLU-QGZVFWFLSA-O
• XLogP: 4.81
• TPSA: 91.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.14
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
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 (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188925) is (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cc(OC)c(O)c(Br)c1Br.

What is the InChIKey of (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is MYBKAVAXSREOLU-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H15Br3N4O3S/c1-3-30-19-24-18(28)15-9-6-8(20)4-5-11(9)23-17(26(15)25-19)10-7-12(29-2)16(27)14(22)13(10)21/h4-7,17H,3H2,1-2H3,(H2,24,25,27,28)/p+1/t17-/m1/s1.

What are the key properties of (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 620.14 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-10-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).