(6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C23H24BrN4O4S+ — CID 137188798

About (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188798) has the molecular formula C23H24BrN4O4S+ and a molecular weight of 532.44 g/mol. Its IUPAC name is (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137188798
• Molecular Formula: C23H24BrN4O4S+
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.07
• IUPAC Name: (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCOc1cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c(Br)cc1OC
• InChI: InChI=1S/C23H23BrN4O4S/c1-5-19(29)27-16-10-8-7-9-13(16)20-21(30)25-23(33-4)26-28(20)22(27)14-11-18(32-6-2)17(31-3)12-15(14)24/h7-12,22H,5-6H2,1-4H3/p+1/t22-/m1/s1
• InChIKey: LFUXELGXJPJDSU-JOCHJYFZSA-O
• XLogP: 3.92
• TPSA: 88.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
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)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188798) is (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCOc1cc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c(Br)cc1OC.

What is the InChIKey of (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is LFUXELGXJPJDSU-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H23BrN4O4S/c1-5-19(29)27-16-10-8-7-9-13(16)20-21(30)25-23(33-4)26-28(20)22(27)14-11-18(32-6-2)17(31-3)12-15(14)24/h7-12,22H,5-6H2,1-4H3/p+1/t22-/m1/s1.

What are the key properties of (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 532.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).