3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole

C14H12ClFN2OS — CID 103095933

IUPAC3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cc3ccc(F)cc3s2)n1
InChIInChI=1S/C14H12ClFN2OS/c1-2-3-10(15)13-17-14(19-18-13)12-6-8-4-5-9(16)7-11(8)20-12/h4-7,10H,2-3H2,1H3
InChIKeyZALLAJPXSKYWBK-UHFFFAOYSA-N
MW310.78 g/mol
LogP5.17
Rot. Bonds4

About 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole (PubChem CID 103095933) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole
PubChem CID103095933
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(-c2cc3ccc(F)cc3s2)n1
InChIInChI=1S/C14H12ClFN2OS/c1-2-3-10(15)13-17-14(19-18-13)12-6-8-4-5-9(16)7-11(8)20-12/h4-7,10H,2-3H2,1H3
InChIKeyZALLAJPXSKYWBK-UHFFFAOYSA-N
XLogP5.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.78
LogP ≤ 55.17
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

5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103096007
1-[5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 81105813
5-(6-fluoro-1-benzothiophen-2-yl)-3-iodo-1,2,4-oxadiazole
CID 112572205
1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61406670
3-(1-chlorobutyl)-5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 103095850
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
5-(2-bromo-4-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095522
3-(1-chlorobutyl)-5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 103119661
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
5-(5-bromo-3-pyridinyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103095915
N-[2-[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 81105824
3-(1-chlorobutyl)-5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 103095783

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole (CID 103095933) is 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(-c2cc3ccc(F)cc3s2)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole?
The InChIKey is ZALLAJPXSKYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c1-2-3-10(15)13-17-14(19-18-13)12-6-8-4-5-9(16)7-11(8)20-12/h4-7,10H,2-3H2,1H3.
What are the key properties of 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole has a molecular weight of 310.78 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(6-fluoro-1-benzothiophen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).