2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C21H20I2N4O2S — CID 99651723

About 2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 99651723) has the molecular formula C21H20I2N4O2S and a molecular weight of 646.29 g/mol. Its IUPAC name is 2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• PubChem CID: 99651723
• Molecular Formula: C21H20I2N4O2S
• Molecular Weight: 646.29 g/mol
• Exact Mass: 645.94
• IUPAC Name: 2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• SMILES: CCCCCSc1nnc2c(n1)O[C@@H](c1cc(I)c(O)c(I)c1)Nc1ccccc1-2
• InChI: InChI=1S/C21H20I2N4O2S/c1-2-3-6-9-30-21-25-20-17(26-27-21)13-7-4-5-8-16(13)24-19(29-20)12-10-14(22)18(28)15(23)11-12/h4-5,7-8,10-11,19,24,28H,2-3,6,9H2,1H3/t19-/m0/s1
• InChIKey: DAXUVOPMANYNLK-IBGZPJMESA-N
• XLogP: 6.24
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.29
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 99651723) is 2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

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

The canonical SMILES for 2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is CCCCCSc1nnc2c(n1)O[C@@H](c1cc(I)c(O)c(I)c1)Nc1ccccc1-2.

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

The InChIKey is DAXUVOPMANYNLK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20I2N4O2S/c1-2-3-6-9-30-21-25-20-17(26-27-21)13-7-4-5-8-16(13)24-19(29-20)12-10-14(22)18(28)15(23)11-12/h4-5,7-8,10-11,19,24,28H,2-3,6,9H2,1H3/t19-/m0/s1.

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

2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 646.29 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 99651723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).