5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole

C17H11BrN2OS — CID 143404702

IUPAC5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2sc3cc(Br)ccc3c2-c2ccccc2)n1
InChIInChI=1S/C17H11BrN2OS/c1-10-19-17(21-20-10)16-15(11-5-3-2-4-6-11)13-8-7-12(18)9-14(13)22-16/h2-9H,1H3
InChIKeyAEFMLEFKDMFSFW-UHFFFAOYSA-N
MW371.26 g/mol
LogP5.69
Rot. Bonds2

About 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole

5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole (PubChem CID 143404702) has the molecular formula C17H11BrN2OS and a molecular weight of 371.26 g/mol. Its IUPAC name is 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole
PubChem CID143404702
Molecular FormulaC17H11BrN2OS
Molecular Weight371.26 g/mol
Exact Mass369.98
IUPAC Name5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2sc3cc(Br)ccc3c2-c2ccccc2)n1
InChIInChI=1S/C17H11BrN2OS/c1-10-19-17(21-20-10)16-15(11-5-3-2-4-6-11)13-8-7-12(18)9-14(13)22-16/h2-9H,1H3
InChIKeyAEFMLEFKDMFSFW-UHFFFAOYSA-N
XLogP5.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.26
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 91136063
6-methyl-2,3-diphenyl-1-benzothiophene
CID 13027057
5-bromo-2,3-diphenyl-1-benzothiophene
CID 13027064
2,9-dibromo-6,13-dimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
CID 118312552
6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride
CID 89380803
3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 59434160
ethane;methylidenehydrazine;3-methyl-5-phenyl-1,2,4-oxadiazole;prop-1-ene
CID 143870015
N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 11580284
2-bromo-6,9,13-trimethyl-7,14-diphenylnaphtho[1,2-b]phenanthrene
CID 118312628
6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene
CID 59012338
3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole
CID 126653606
5-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-2-amine
CID 43150811

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole (CID 143404702) is 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2sc3cc(Br)ccc3c2-c2ccccc2)n1.
What is the InChIKey of 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole?
The InChIKey is AEFMLEFKDMFSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2OS/c1-10-19-17(21-20-10)16-15(11-5-3-2-4-6-11)13-8-7-12(18)9-14(13)22-16/h2-9H,1H3.
What are the key properties of 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole?
5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole has a molecular weight of 371.26 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 143404702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).