2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate

C23H23N4O5S- — CID 6406205

About 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate

2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate (PubChem CID 6406205) has the molecular formula C23H23N4O5S- and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate
• PubChem CID: 6406205
• Molecular Formula: C23H23N4O5S-
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.14
• IUPAC Name: 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCC(=O)[O-])Nc1ccccc1-2
• InChI: InChI=1S/C23H24N4O5S/c1-3-4-12-33-23-25-22-19(26-27-23)14-8-5-6-10-16(14)24-21(32-22)15-9-7-11-17(30-2)20(15)31-13-18(28)29/h5-11,21,24H,3-4,12-13H2,1-2H3,(H,28,29)/p-1/t21-/m1/s1
• InChIKey: SLSSMBHVPAHVJO-OAQYLSRUSA-M
• XLogP: 3.07
• TPSA: 118.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate?

The IUPAC name of 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate (CID 6406205) is 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate.

What is the SMILES notation for 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate?

The canonical SMILES for 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate is CCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCC(=O)[O-])Nc1ccccc1-2.

What is the InChIKey of 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate?

The InChIKey is SLSSMBHVPAHVJO-OAQYLSRUSA-M. The full InChI is InChI=1S/C23H24N4O5S/c1-3-4-12-33-23-25-22-19(26-27-23)14-8-5-6-10-16(14)24-21(32-22)15-9-7-11-17(30-2)20(15)31-13-18(28)29/h5-11,21,24H,3-4,12-13H2,1-2H3,(H,28,29)/p-1/t21-/m1/s1.

What are the key properties of 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate?

2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate has a molecular weight of 467.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 6406205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).