2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol

C19H17ClN4O3S — CID 6418095

About 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol

2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (PubChem CID 6418095) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

Molecular Properties

• Compound Name: 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
• PubChem CID: 6418095
• Molecular Formula: C19H17ClN4O3S
• Molecular Weight: 416.89 g/mol
• Exact Mass: 416.07
• IUPAC Name: 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
• SMILES: CCOc1cc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Cl)c1O
• InChI: InChI=1S/C19H17ClN4O3S/c1-3-26-14-9-10(8-12(20)16(14)25)17-21-13-7-5-4-6-11(13)15-18(27-17)22-19(28-2)24-23-15/h4-9,17,21,25H,3H2,1-2H3
• InChIKey: OVCSXKFYBVOECU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.89
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?

The IUPAC name of 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (CID 6418095) is 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

What is the SMILES notation for 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?

The canonical SMILES for 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is CCOc1cc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Cl)c1O.

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

The InChIKey is OVCSXKFYBVOECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-3-26-14-9-10(8-12(20)16(14)25)17-21-13-7-5-4-6-11(13)15-18(27-17)22-19(28-2)24-23-15/h4-9,17,21,25H,3H2,1-2H3.

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

2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol has a molecular weight of 416.89 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is sourced from PubChem (CID 6418095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).