6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H19BrN4OS2 — CID 6415147

About 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6415147) has the molecular formula C19H19BrN4OS2 and a molecular weight of 463.43 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6415147
• Molecular Formula: C19H19BrN4OS2
• Molecular Weight: 463.43 g/mol
• Exact Mass: 462.02
• IUPAC Name: 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2
• InChI: InChI=1S/C19H19BrN4OS2/c1-2-3-6-11-26-19-22-18-16(23-24-19)12-7-4-5-8-13(12)21-17(25-18)14-9-10-15(20)27-14/h4-5,7-10,17,21H,2-3,6,11H2,1H3
• InChIKey: BEISROPSWQYONX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.43
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6415147) is 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

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

The canonical SMILES for 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2.

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

The InChIKey is BEISROPSWQYONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS2/c1-2-3-6-11-26-19-22-18-16(23-24-19)12-7-4-5-8-13(12)21-17(25-18)14-9-10-15(20)27-14/h4-5,7-10,17,21H,2-3,6,11H2,1H3.

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

6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 463.43 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6415147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).