1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C24H26N4O4S — CID 46322710

About 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322710) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 46322710
• Molecular Formula: C24H26N4O4S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCOc1ccc(C2Oc3nc(SCC)nnc3-c3cc(C)ccc3N2C(C)=O)cc1OC
• InChI: InChI=1S/C24H26N4O4S/c1-6-31-19-11-9-16(13-20(19)30-5)23-28(15(4)29)18-10-8-14(3)12-17(18)21-22(32-23)25-24(27-26-21)33-7-2/h8-13,23H,6-7H2,1-5H3
• InChIKey: VKWCFOVQJBNLOR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322710) is 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCOc1ccc(C2Oc3nc(SCC)nnc3-c3cc(C)ccc3N2C(C)=O)cc1OC.

What is the InChIKey of 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is VKWCFOVQJBNLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-6-31-19-11-9-16(13-20(19)30-5)23-28(15(4)29)18-10-8-14(3)12-17(18)21-22(32-23)25-24(27-26-21)33-7-2/h8-13,23H,6-7H2,1-5H3.

What are the key properties of 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 466.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).