(6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C24H20BrN5O4S — CID 98159869

About (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 98159869) has the molecular formula C24H20BrN5O4S and a molecular weight of 554.43 g/mol. Its IUPAC name is (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 98159869
• Molecular Formula: C24H20BrN5O4S
• Molecular Weight: 554.43 g/mol
• Exact Mass: 553.04
• IUPAC Name: (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C24H20BrN5O4S/c1-2-3-11-35-24-27-23-21(28-29-24)17-13-15(25)7-8-18(17)26-22(34-23)20-10-9-19(33-20)14-5-4-6-16(12-14)30(31)32/h4-10,12-13,22,26H,2-3,11H2,1H3/t22-/m0/s1
• InChIKey: PISLVKUBZYJYDT-QFIPXVFZSA-N
• XLogP: 6.86
• TPSA: 116.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 98159869) is (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccc(Br)cc1-2.

What is the InChIKey of (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is PISLVKUBZYJYDT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20BrN5O4S/c1-2-3-11-35-24-27-23-21(28-29-24)17-13-15(25)7-8-18(17)26-22(34-23)20-10-9-19(33-20)14-5-4-6-16(12-14)30(31)32/h4-10,12-13,22,26H,2-3,11H2,1H3/t22-/m0/s1.

What are the key properties of (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 554.43 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-10-bromo-3-butylsulfanyl-6-[5-(3-nitrophenyl)furan-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 98159869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).