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

C18H17BrN4OS2 — CID 6418245

IUPAC6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2
InChIInChI=1S/C18H17BrN4OS2/c1-2-3-10-25-18-21-17-15(22-23-18)11-6-4-5-7-12(11)20-16(24-17)13-8-9-14(19)26-13/h4-9,16,20H,2-3,10H2,1H3
InChIKeyCTQNVYBBMHPCFL-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.76
Rot. Bonds5

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

6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6418245) has the molecular formula C18H17BrN4OS2 and a molecular weight of 449.40 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6418245
Molecular FormulaC18H17BrN4OS2
Molecular Weight449.40 g/mol
Exact Mass448.00
IUPAC Name6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2
InChIInChI=1S/C18H17BrN4OS2/c1-2-3-10-25-18-21-17-15(22-23-18)11-6-4-5-7-12(11)20-16(24-17)13-8-9-14(19)26-13/h4-9,16,20H,2-3,10H2,1H3
InChIKeyCTQNVYBBMHPCFL-UHFFFAOYSA-N
XLogP5.76
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6418245) is 6-(5-bromothiophen-2-yl)-3-butylsulfanyl-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-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2.
What is the InChIKey of 6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is CTQNVYBBMHPCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS2/c1-2-3-10-25-18-21-17-15(22-23-18)11-6-4-5-7-12(11)20-16(24-17)13-8-9-14(19)26-13/h4-9,16,20H,2-3,10H2,1H3.
What are the key properties of 6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(5-bromothiophen-2-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 449.40 g/mol, XLogP of 5.76, 5 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-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6418245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).