ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate

C26H24N4O4S — CID 2895868

About ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate

ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate (PubChem CID 2895868) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate
• PubChem CID: 2895868
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate
• SMILES: CCCSc1nnc2c(n1)OC(c1ccc(-c3ccc(C(=O)OCC)cc3)o1)Nc1ccccc1-2
• InChI: InChI=1S/C26H24N4O4S/c1-3-15-35-26-28-24-22(29-30-26)18-7-5-6-8-19(18)27-23(34-24)21-14-13-20(33-21)16-9-11-17(12-10-16)25(31)32-4-2/h5-14,23,27H,3-4,15H2,1-2H3
• InChIKey: ZHZDEODKOMCCOM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate (CID 2895868) is ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate is CCCSc1nnc2c(n1)OC(c1ccc(-c3ccc(C(=O)OCC)cc3)o1)Nc1ccccc1-2.

What is the InChIKey of ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate?

The InChIKey is ZHZDEODKOMCCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-3-15-35-26-28-24-22(29-30-26)18-7-5-6-8-19(18)27-23(34-24)21-14-13-20(33-21)16-9-11-17(12-10-16)25(31)32-4-2/h5-14,23,27H,3-4,15H2,1-2H3.

What are the key properties of ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate?

ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate has a molecular weight of 488.57 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)furan-2-yl]benzoate is sourced from PubChem (CID 2895868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).