2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid

C21H20BrN4O5S+ — CID 137188684

About 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid

2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid (PubChem CID 137188684) has the molecular formula C21H20BrN4O5S+ and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid
• PubChem CID: 137188684
• Molecular Formula: C21H20BrN4O5S+
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.03
• IUPAC Name: 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)ccc1OCC(=O)O
• InChI: InChI=1S/C21H19BrN4O5S/c1-3-30-16-8-11(4-7-15(16)31-10-17(27)28)19-23-14-6-5-12(22)9-13(14)18-20(29)24-21(32-2)25-26(18)19/h4-9,19H,3,10H2,1-2H3,(H2,24,25,27,28,29)/p+1/t19-/m0/s1
• InChIKey: JTDAYNVOMRXCCS-IBGZPJMESA-O
• XLogP: 3.04
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid (CID 137188684) is 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid is CCOc1cc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[nH]c(SC)n[n+]32)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid?

The InChIKey is JTDAYNVOMRXCCS-IBGZPJMESA-O. The full InChI is InChI=1S/C21H19BrN4O5S/c1-3-30-16-8-11(4-7-15(16)31-10-17(27)28)19-23-14-6-5-12(22)9-13(14)18-20(29)24-21(32-2)25-26(18)19/h4-9,19H,3,10H2,1-2H3,(H2,24,25,27,28,29)/p+1/t19-/m0/s1.

What are the key properties of 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid?

2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 520.39 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 137188684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).