1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C23H20N4O2S — CID 5494493

About 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 5494493) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 5494493
• Molecular Formula: C23H20N4O2S
• Molecular Weight: 416.51 g/mol
• Exact Mass: 416.13
• IUPAC Name: 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: C=CCSc1nnc2c(n1)OC(/C=C/c1ccccc1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C23H20N4O2S/c1-3-15-30-23-24-22-21(25-26-23)18-11-7-8-12-19(18)27(16(2)28)20(29-22)14-13-17-9-5-4-6-10-17/h3-14,20H,1,15H2,2H3/b14-13+
• InChIKey: YPFAEOXYUSRTJQ-BUHFOSPRSA-N
• XLogP: 4.60
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.51
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 5494493) is 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is C=CCSc1nnc2c(n1)OC(/C=C/c1ccccc1)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is YPFAEOXYUSRTJQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-3-15-30-23-24-22-21(25-26-23)18-11-7-8-12-19(18)27(16(2)28)20(29-22)14-13-17-9-5-4-6-10-17/h3-14,20H,1,15H2,2H3/b14-13+.

What are the key properties of 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 416.51 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(E)-2-phenylethenyl]-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 5494493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).