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

C19H17N4O4S+ — CID 137187693

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

2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (PubChem CID 137187693) has the molecular formula C19H17N4O4S+ and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
• PubChem CID: 137187693
• Molecular Formula: C19H17N4O4S+
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.10
• IUPAC Name: 2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
• SMILES: CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccccc1OCC(=O)O
• InChI: InChI=1S/C19H16N4O4S/c1-28-19-21-18(26)16-11-6-2-4-8-13(11)20-17(23(16)22-19)12-7-3-5-9-14(12)27-10-15(24)25/h2-9,17H,10H2,1H3,(H2,21,22,24,25,26)/p+1/t17-/m0/s1
• InChIKey: AXHWWGBNYQLZOY-KRWDZBQOSA-O
• XLogP: 1.88
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	1.88
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 2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (CID 137187693) is 2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccccc1OCC(=O)O.

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

The InChIKey is AXHWWGBNYQLZOY-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H16N4O4S/c1-28-19-21-18(26)16-11-6-2-4-8-13(11)20-17(23(16)22-19)12-7-3-5-9-14(12)27-10-15(24)25/h2-9,17H,10H2,1H3,(H2,21,22,24,25,26)/p+1/t17-/m0/s1.

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

2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid has a molecular weight of 397.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6S)-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 137187693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).