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]phenoxy]acetic acid

C19H16BrN4O4S+ — CID 137187728

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]phenoxy]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]phenoxy]acetic acid (PubChem CID 137187728) has the molecular formula C19H16BrN4O4S+ and a molecular weight of 476.33 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]phenoxy]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]phenoxy]acetic acid
• PubChem CID: 137187728
• Molecular Formula: C19H16BrN4O4S+
• Molecular Weight: 476.33 g/mol
• Exact Mass: 475.01
• 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]phenoxy]acetic acid
• SMILES: CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(OCC(=O)O)cc1
• InChI: InChI=1S/C19H15BrN4O4S/c1-29-19-22-18(27)16-13-8-11(20)4-7-14(13)21-17(24(16)23-19)10-2-5-12(6-3-10)28-9-15(25)26/h2-8,17H,9H2,1H3,(H2,22,23,25,26,27)/p+1/t17-/m0/s1
• InChIKey: BXJLBLCPSNSKMV-KRWDZBQOSA-O
• XLogP: 2.64
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.33
LogP ≤ 5	2.64
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-[4-[(6S)-10-bromo-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-[4-[(6S)-10-bromo-3-methylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (CID 137187728) 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]phenoxy]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]phenoxy]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]phenoxy]acetic acid is CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(OCC(=O)O)cc1.

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]phenoxy]acetic acid?

The InChIKey is BXJLBLCPSNSKMV-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H15BrN4O4S/c1-29-19-22-18(27)16-13-8-11(20)4-7-14(13)21-17(24(16)23-19)10-2-5-12(6-3-10)28-9-15(25)26/h2-8,17H,9H2,1H3,(H2,22,23,25,26,27)/p+1/t17-/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]phenoxy]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]phenoxy]acetic acid has a molecular weight of 476.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]phenoxy]acetic acid is sourced from PubChem (CID 137187728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).