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

C21H16Cl2N4O2S — CID 6406678

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

1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406678) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is 1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6406678
• Molecular Formula: C21H16Cl2N4O2S
• Molecular Weight: 459.36 g/mol
• Exact Mass: 458.04
• IUPAC Name: 1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C21H16Cl2N4O2S/c1-3-10-30-21-24-19-18(25-26-21)15-6-4-5-7-17(15)27(12(2)28)20(29-19)14-9-8-13(22)11-16(14)23/h3-9,11,20H,1,10H2,2H3/t20-/m0/s1
• InChIKey: CKUUNTAMOMPLIE-FQEVSTJZSA-N
• XLogP: 5.57
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.36
LogP ≤ 5	5.57
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-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406678) is 1-[(6S)-6-(2,4-dichlorophenyl)-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-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is CKUUNTAMOMPLIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c1-3-10-30-21-24-19-18(25-26-21)15-6-4-5-7-17(15)27(12(2)28)20(29-19)14-9-8-13(22)11-16(14)23/h3-9,11,20H,1,10H2,2H3/t20-/m0/s1.

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

1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 459.36 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).