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

C20H17N4O5S- — CID 6408642

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

2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (PubChem CID 6408642) has the molecular formula C20H17N4O5S- and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
• PubChem CID: 6408642
• Molecular Formula: C20H17N4O5S-
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.09
• IUPAC Name: 2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
• SMILES: COc1cccc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1OCC(=O)[O-]
• InChI: InChI=1S/C20H18N4O5S/c1-27-14-9-5-7-12(17(14)28-10-15(25)26)18-21-13-8-4-3-6-11(13)16-19(29-18)22-20(30-2)24-23-16/h3-9,18,21H,10H2,1-2H3,(H,25,26)/p-1/t18-/m0/s1
• InChIKey: JAGYBJSNTPCKJL-SFHVURJKSA-M
• XLogP: 1.90
• TPSA: 118.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (CID 6408642) is 2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate.

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

The canonical SMILES for 2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is COc1cccc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1OCC(=O)[O-].

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

The InChIKey is JAGYBJSNTPCKJL-SFHVURJKSA-M. The full InChI is InChI=1S/C20H18N4O5S/c1-27-14-9-5-7-12(17(14)28-10-15(25)26)18-21-13-8-4-3-6-11(13)16-19(29-18)22-20(30-2)24-23-16/h3-9,18,21H,10H2,1-2H3,(H,25,26)/p-1/t18-/m0/s1.

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

2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate has a molecular weight of 425.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-6-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is sourced from PubChem (CID 6408642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).