2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol

C12H9BrN2O2S — CID 167983224

IUPAC2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESOCCc1noc(-c2csc3c(Br)cccc23)n1
InChIInChI=1S/C12H9BrN2O2S/c13-9-3-1-2-7-8(6-18-11(7)9)12-14-10(4-5-16)15-17-12/h1-3,6,16H,4-5H2
InChIKeyAMGHNMXXUOBAMY-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.25
Rot. Bonds3

About 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol

2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol (PubChem CID 167983224) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol
PubChem CID167983224
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESOCCc1noc(-c2csc3c(Br)cccc23)n1
InChIInChI=1S/C12H9BrN2O2S/c13-9-3-1-2-7-8(6-18-11(7)9)12-14-10(4-5-16)15-17-12/h1-3,6,16H,4-5H2
InChIKeyAMGHNMXXUOBAMY-UHFFFAOYSA-N
XLogP3.25
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 115078694
5-(2-bromophenyl)-3-propyl-1,2,4-oxadiazole
CID 30029760
2-[5-[2-(methylamino)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827116
2-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104826903
2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115079288
2-[5-(3-amino-4-pyridinyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104827143
2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-5-methylphenol
CID 136712503
5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706952
1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]propan-2-ol
CID 115079297
2-[5-(2-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 164654503
4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
[5-(2-bromo-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660504

Frequently Asked Questions

What is the IUPAC name of 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The IUPAC name of 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol (CID 167983224) is 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol.
What is the SMILES notation for 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The canonical SMILES for 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol is OCCc1noc(-c2csc3c(Br)cccc23)n1.
What is the InChIKey of 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The InChIKey is AMGHNMXXUOBAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-9-3-1-2-7-8(6-18-11(7)9)12-14-10(4-5-16)15-17-12/h1-3,6,16H,4-5H2.
What are the key properties of 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol?
2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol has a molecular weight of 325.19 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(7-bromo-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]ethanol is sourced from PubChem (CID 167983224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).