1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C21H22N4O2S2 — CID 6406452

About 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406452) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6406452
• Molecular Formula: C21H22N4O2S2
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.12
• IUPAC Name: 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C21H22N4O2S2/c1-4-5-12-28-21-22-19-18(23-24-21)15-8-6-7-9-16(15)25(14(3)26)20(27-19)17-11-10-13(2)29-17/h6-11,20H,4-5,12H2,1-3H3/t20-/m0/s1
• InChIKey: BAYUNJCOKGDULF-FQEVSTJZSA-N
• XLogP: 5.24
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406452) is 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is BAYUNJCOKGDULF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-4-5-12-28-21-22-19-18(23-24-21)15-8-6-7-9-16(15)25(14(3)26)20(27-19)17-11-10-13(2)29-17/h6-11,20H,4-5,12H2,1-3H3/t20-/m0/s1.

What are the key properties of 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 426.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).