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

C15H11BrN4OS2 — CID 7026902

IUPAC(6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H](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/t13-/m0/s1
InChIKeyLNPGBMDICZKMFI-ZDUSSCGKSA-N
MW407.32 g/mol
LogP4.59
Rot. Bonds2

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

(6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 7026902) has the molecular formula C15H11BrN4OS2 and a molecular weight of 407.32 g/mol. Its IUPAC name is (6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID7026902
Molecular FormulaC15H11BrN4OS2
Molecular Weight407.32 g/mol
Exact Mass405.96
IUPAC Name(6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H](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/t13-/m0/s1
InChIKeyLNPGBMDICZKMFI-ZDUSSCGKSA-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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Related Compounds

6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415147
(6R)-6-(2-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403304
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6549789
2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 2848711
(6R)-6-(2-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401210
6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2848726
6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856252
(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401369
3-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6923811
(6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7026889
(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7046014

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 7026902) is (6S)-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 (6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@@H](c1ccc(Br)s1)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is LNPGBMDICZKMFI-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (6S)-6-(5-bromothiophen-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-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 (6S)-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 7026902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).