2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid

C20H17BrN4O4S — CID 2896236

About 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid

2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid (PubChem CID 2896236) has the molecular formula C20H17BrN4O4S and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
• PubChem CID: 2896236
• Molecular Formula: C20H17BrN4O4S
• Molecular Weight: 489.35 g/mol
• Exact Mass: 488.02
• IUPAC Name: 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
• SMILES: CCSc1nnc2c(n1)OC(c1ccccc1OCC(=O)O)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C20H17BrN4O4S/c1-2-30-20-23-19-17(24-25-20)13-9-11(21)7-8-14(13)22-18(29-19)12-5-3-4-6-15(12)28-10-16(26)27/h3-9,18,22H,2,10H2,1H3,(H,26,27)
• InChIKey: NFFNCOULONGRPK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.35
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid?

The IUPAC name of 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid (CID 2896236) is 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid is CCSc1nnc2c(n1)OC(c1ccccc1OCC(=O)O)Nc1ccc(Br)cc1-2.

What is the InChIKey of 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid?

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

What are the key properties of 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid?

2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid has a molecular weight of 489.35 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 2896236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).