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

C17H15BrN4OS2 — CID 15991209

IUPAC6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2
InChIInChI=1S/C17H15BrN4OS2/c1-2-9-24-17-20-16-14(21-22-17)10-5-3-4-6-11(10)19-15(23-16)12-7-8-13(18)25-12/h3-8,15,19H,2,9H2,1H3
InChIKeyOQQIQNYGQUKWIE-UHFFFAOYSA-N
MW435.37 g/mol
LogP5.37
Rot. Bonds4

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

6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 15991209) has the molecular formula C17H15BrN4OS2 and a molecular weight of 435.37 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID15991209
Molecular FormulaC17H15BrN4OS2
Molecular Weight435.37 g/mol
Exact Mass433.99
IUPAC Name6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2
InChIInChI=1S/C17H15BrN4OS2/c1-2-9-24-17-20-16-14(21-22-17)10-5-3-4-6-11(10)19-15(23-16)12-7-8-13(18)25-12/h3-8,15,19H,2,9H2,1H3
InChIKeyOQQIQNYGQUKWIE-UHFFFAOYSA-N
XLogP5.37
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.37
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-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 15991209) is 6-(5-bromothiophen-2-yl)-3-propylsulfanyl-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-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1ccc(Br)s1)Nc1ccccc1-2.
What is the InChIKey of 6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is OQQIQNYGQUKWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS2/c1-2-9-24-17-20-16-14(21-22-17)10-5-3-4-6-11(10)19-15(23-16)12-7-8-13(18)25-12/h3-8,15,19H,2,9H2,1H3.
What are the key properties of 6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(5-bromothiophen-2-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 435.37 g/mol, XLogP of 5.37, 4 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-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 15991209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).