1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane

C19H25NS — CID 608630

IUPAC1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane
SMILESc1ccc2sc(C3(N4CCCCCC4)CCCC3)cc2c1
InChIInChI=1S/C19H25NS/c1-2-8-14-20(13-7-1)19(11-5-6-12-19)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
InChIKeyXZXHOFZYYWGLCJ-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.55
Rot. Bonds2

About 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane

1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane (PubChem CID 608630) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane
PubChem CID608630
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane
SMILESc1ccc2sc(C3(N4CCCCCC4)CCCC3)cc2c1
InChIInChI=1S/C19H25NS/c1-2-8-14-20(13-7-1)19(11-5-6-12-19)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
InChIKeyXZXHOFZYYWGLCJ-UHFFFAOYSA-N
XLogP5.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane (CID 608630) is 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane is c1ccc2sc(C3(N4CCCCCC4)CCCC3)cc2c1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane?
The InChIKey is XZXHOFZYYWGLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-2-8-14-20(13-7-1)19(11-5-6-12-19)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2.
What are the key properties of 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane?
1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane has a molecular weight of 299.48 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)cyclopentyl]azepane is sourced from PubChem (CID 608630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).