1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C20H20N4O3S — CID 92868455

About 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92868455) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 92868455
• Molecular Formula: C20H20N4O3S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.13
• IUPAC Name: 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCSc1nnc2c(n1)O[C@@H](c1ccc(C)o1)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C20H20N4O3S/c1-4-16(25)24-14-9-7-6-8-13(14)17-18(21-20(23-22-17)28-5-2)27-19(24)15-11-10-12(3)26-15/h6-11,19H,4-5H2,1-3H3/t19-/m0/s1
• InChIKey: FGZDYZCJGODZFV-IBGZPJMESA-N
• XLogP: 4.39
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92868455) is 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

What is the SMILES notation for 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The canonical SMILES for 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCSc1nnc2c(n1)O[C@@H](c1ccc(C)o1)N(C(=O)CC)c1ccccc1-2.

What is the InChIKey of 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is FGZDYZCJGODZFV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-16(25)24-14-9-7-6-8-13(14)17-18(21-20(23-22-17)28-5-2)27-19(24)15-11-10-12(3)26-15/h6-11,19H,4-5H2,1-3H3/t19-/m0/s1.

What are the key properties of 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 396.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92868455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).