2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate

C20H17N4O4S- — CID 6989971

About 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate

2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (PubChem CID 6989971) has the molecular formula C20H17N4O4S- and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
• PubChem CID: 6989971
• Molecular Formula: C20H17N4O4S-
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.10
• IUPAC Name: 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
• SMILES: CCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccccc1-2
• InChI: InChI=1S/C20H18N4O4S/c1-2-29-20-22-19-17(23-24-20)14-5-3-4-6-15(14)21-18(28-19)12-7-9-13(10-8-12)27-11-16(25)26/h3-10,18,21H,2,11H2,1H3,(H,25,26)/p-1/t18-/m1/s1
• InChIKey: UPUKZMSYMFEDBY-GOSISDBHSA-M
• XLogP: 2.28
• TPSA: 109.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?

The IUPAC name of 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (CID 6989971) is 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate.

What is the SMILES notation for 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?

The canonical SMILES for 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is CCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccccc1-2.

What is the InChIKey of 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?

The InChIKey is UPUKZMSYMFEDBY-GOSISDBHSA-M. The full InChI is InChI=1S/C20H18N4O4S/c1-2-29-20-22-19-17(23-24-20)14-5-3-4-6-15(14)21-18(28-19)12-7-9-13(10-8-12)27-11-16(25)26/h3-10,18,21H,2,11H2,1H3,(H,25,26)/p-1/t18-/m1/s1.

What are the key properties of 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?

2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate has a molecular weight of 409.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is sourced from PubChem (CID 6989971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).