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

C19H15N4O4S- — CID 6991498

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

2-[2-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (PubChem CID 6991498) has the molecular formula C19H15N4O4S- and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[2-[(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-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
• PubChem CID: 6991498
• Molecular Formula: C19H15N4O4S-
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.08
• IUPAC Name: 2-[2-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
• SMILES: CSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)[O-])Nc1ccccc1-2
• InChI: InChI=1S/C19H16N4O4S/c1-28-19-21-18-16(22-23-19)11-6-2-4-8-13(11)20-17(27-18)12-7-3-5-9-14(12)26-10-15(24)25/h2-9,17,20H,10H2,1H3,(H,24,25)/p-1/t17-/m0/s1
• InChIKey: LOYVMKNCYVUVJI-KRWDZBQOSA-M
• XLogP: 1.89
• TPSA: 109.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(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-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (CID 6991498) is 2-[2-[(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-[(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-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is CSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)[O-])Nc1ccccc1-2.

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

The InChIKey is LOYVMKNCYVUVJI-KRWDZBQOSA-M. The full InChI is InChI=1S/C19H16N4O4S/c1-28-19-21-18-16(22-23-19)11-6-2-4-8-13(11)20-17(27-18)12-7-3-5-9-14(12)26-10-15(24)25/h2-9,17,20H,10H2,1H3,(H,24,25)/p-1/t17-/m0/s1.

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

2-[2-[(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 395.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(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 6991498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).