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

C15H11BrN4OS2 — CID 6414550

IUPAC6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2
InChIInChI=1S/C15H11BrN4OS2/c1-22-15-18-14-12(19-20-15)8-4-2-3-5-9(8)17-13(21-14)10-6-7-11(16)23-10/h2-7,13,17H,1H3
InChIKeyLNPGBMDICZKMFI-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.59
Rot. Bonds2

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

6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6414550) has the molecular formula C15H11BrN4OS2 and a molecular weight of 407.32 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6414550
Molecular FormulaC15H11BrN4OS2
Molecular Weight407.32 g/mol
Exact Mass405.96
IUPAC Name6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2
InChIInChI=1S/C15H11BrN4OS2/c1-22-15-18-14-12(19-20-15)8-4-2-3-5-9(8)17-13(21-14)10-6-7-11(16)23-10/h2-7,13,17H,1H3
InChIKeyLNPGBMDICZKMFI-UHFFFAOYSA-N
XLogP4.59
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6414550) is 6-(5-bromothiophen-2-yl)-3-methylsulfanyl-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-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2.
What is the InChIKey of 6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is LNPGBMDICZKMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4OS2/c1-22-15-18-14-12(19-20-15)8-4-2-3-5-9(8)17-13(21-14)10-6-7-11(16)23-10/h2-7,13,17H,1H3.
What are the key properties of 6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 407.32 g/mol, XLogP of 4.59, 2 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-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6414550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).