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

C20H18BrN4O4S+ — CID 137189310

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

2-[2-[(6R)-10-bromo-3-ethylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (PubChem CID 137189310) has the molecular formula C20H18BrN4O4S+ and a molecular weight of 490.36 g/mol. Its IUPAC name is 2-[2-[(6R)-10-bromo-3-ethylsulfanyl-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-[(6R)-10-bromo-3-ethylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
• PubChem CID: 137189310
• Molecular Formula: C20H18BrN4O4S+
• Molecular Weight: 490.36 g/mol
• Exact Mass: 489.02
• IUPAC Name: 2-[2-[(6R)-10-bromo-3-ethylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid
• SMILES: CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccccc1OCC(=O)O
• InChI: InChI=1S/C20H17BrN4O4S/c1-2-30-20-23-19(28)17-13-9-11(21)7-8-14(13)22-18(25(17)24-20)12-5-3-4-6-15(12)29-10-16(26)27/h3-9,18H,2,10H2,1H3,(H2,23,24,26,27,28)/p+1/t18-/m1/s1
• InChIKey: TXNLSPKYXVRJPW-GOSISDBHSA-O
• XLogP: 3.03
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.36
LogP ≤ 5	3.03
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-[(6R)-10-bromo-3-ethylsulfanyl-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-[(6R)-10-bromo-3-ethylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid (CID 137189310) is 2-[2-[(6R)-10-bromo-3-ethylsulfanyl-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-[(6R)-10-bromo-3-ethylsulfanyl-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-[(6R)-10-bromo-3-ethylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenoxy]acetic acid is CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccccc1OCC(=O)O.

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

The InChIKey is TXNLSPKYXVRJPW-GOSISDBHSA-O. The full InChI is InChI=1S/C20H17BrN4O4S/c1-2-30-20-23-19(28)17-13-9-11(21)7-8-14(13)22-18(25(17)24-20)12-5-3-4-6-15(12)29-10-16(26)27/h3-9,18H,2,10H2,1H3,(H2,23,24,26,27,28)/p+1/t18-/m1/s1.

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

2-[2-[(6R)-10-bromo-3-ethylsulfanyl-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 490.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6R)-10-bromo-3-ethylsulfanyl-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 137189310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).