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

C26H23N4O5S+ — CID 137188446

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

2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 137188446) has the molecular formula C26H23N4O5S+ and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 137188446
• Molecular Formula: C26H23N4O5S+
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.14
• IUPAC Name: 2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1OCC(=O)O
• InChI: InChI=1S/C26H22N4O5S/c1-34-21-13-17(11-12-20(21)35-14-22(31)32)24-27-19-10-6-5-9-18(19)23-25(33)28-26(29-30(23)24)36-15-16-7-3-2-4-8-16/h2-13,24H,14-15H2,1H3,(H2,28,29,31,32,33)/p+1/t24-/m0/s1
• InChIKey: UTRDZWYRVNBIOA-DEOSSOPVSA-O
• XLogP: 3.46
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.46
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)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid (CID 137188446) is 2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid is COc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)ccc1OCC(=O)O.

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

The InChIKey is UTRDZWYRVNBIOA-DEOSSOPVSA-O. The full InChI is InChI=1S/C26H22N4O5S/c1-34-21-13-17(11-12-20(21)35-14-22(31)32)24-27-19-10-6-5-9-18(19)23-25(33)28-26(29-30(23)24)36-15-16-7-3-2-4-8-16/h2-13,24H,14-15H2,1H3,(H2,28,29,31,32,33)/p+1/t24-/m0/s1.

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

2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 503.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 137188446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).