5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole

C14H13ClN2OS — CID 103096007

IUPAC5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C14H13ClN2OS/c1-2-5-10(15)13-16-14(18-17-13)12-8-9-6-3-4-7-11(9)19-12/h3-4,6-8,10H,2,5H2,1H3
InChIKeyZSPYPFHBLCWKTL-UHFFFAOYSA-N
MW292.79 g/mol
LogP5.03
Rot. Bonds4

About 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole

5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole (PubChem CID 103096007) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
PubChem CID103096007
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cc3ccccc3s2)n1
InChIInChI=1S/C14H13ClN2OS/c1-2-5-10(15)13-16-14(18-17-13)12-8-9-6-3-4-7-11(9)19-12/h3-4,6-8,10H,2,5H2,1H3
InChIKeyZSPYPFHBLCWKTL-UHFFFAOYSA-N
XLogP5.03
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.79
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61406670
3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole
CID 103095933
5-(1-benzothiophen-2-yl)-3-chloro-1,2,4-oxadiazole
CID 112571951
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 103095783
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 62278430
5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole
CID 114911405
3-(1-chlorobutyl)-5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103096002
1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61406799
2-(1-benzothiophen-2-yl)-5-methyl-1,3,4-oxadiazole
CID 158204466
1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 81105813

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole (CID 103096007) is 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2cc3ccccc3s2)n1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
The InChIKey is ZSPYPFHBLCWKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-2-5-10(15)13-16-14(18-17-13)12-8-9-6-3-4-7-11(9)19-12/h3-4,6-8,10H,2,5H2,1H3.
What are the key properties of 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole?
5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole has a molecular weight of 292.79 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103096007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).