6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline

C21H17NS — CID 172635819

IUPAC6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline
SMILESc1cnc2ccc(C3CCC3c3ccc4sccc4c3)cc2c1
InChIInChI=1S/C21H17NS/c1-2-16-12-14(3-7-20(16)22-10-1)18-5-6-19(18)15-4-8-21-17(13-15)9-11-23-21/h1-4,7-13,18-19H,5-6H2
InChIKeyNEZJXUNOCIKCEI-UHFFFAOYSA-N
MW315.44 g/mol
LogP6.11
Rot. Bonds2

About 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline

6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline (PubChem CID 172635819) has the molecular formula C21H17NS and a molecular weight of 315.44 g/mol. Its IUPAC name is 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline.

Molecular Properties

Compound Name6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline
PubChem CID172635819
Molecular FormulaC21H17NS
Molecular Weight315.44 g/mol
Exact Mass315.11
IUPAC Name6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline
SMILESc1cnc2ccc(C3CCC3c3ccc4sccc4c3)cc2c1
InChIInChI=1S/C21H17NS/c1-2-16-12-14(3-7-20(16)22-10-1)18-5-6-19(18)15-4-8-21-17(13-15)9-11-23-21/h1-4,7-13,18-19H,5-6H2
InChIKeyNEZJXUNOCIKCEI-UHFFFAOYSA-N
XLogP6.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline?
The IUPAC name of 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline (CID 172635819) is 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline.
What is the SMILES notation for 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline?
The canonical SMILES for 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline is c1cnc2ccc(C3CCC3c3ccc4sccc4c3)cc2c1.
What is the InChIKey of 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline?
The InChIKey is NEZJXUNOCIKCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS/c1-2-16-12-14(3-7-20(16)22-10-1)18-5-6-19(18)15-4-8-21-17(13-15)9-11-23-21/h1-4,7-13,18-19H,5-6H2.
What are the key properties of 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline?
6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline has a molecular weight of 315.44 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-benzothiophen-5-yl)cyclobutyl]quinoline is sourced from PubChem (CID 172635819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).