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

C21H29NS — CID 14952700

IUPAC1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane
SMILESc1ccc2sc(C3(N4CCCCCC4)CCCCCC3)cc2c1
InChIInChI=1S/C21H29NS/c1-2-8-14-21(13-7-1,22-15-9-3-4-10-16-22)20-17-18-11-5-6-12-19(18)23-20/h5-6,11-12,17H,1-4,7-10,13-16H2
InChIKeySHYAOKYYAHMSCY-UHFFFAOYSA-N
MW327.54 g/mol
LogP6.33
Rot. Bonds2

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

1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane (PubChem CID 14952700) has the molecular formula C21H29NS and a molecular weight of 327.54 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane
PubChem CID14952700
Molecular FormulaC21H29NS
Molecular Weight327.54 g/mol
Exact Mass327.20
IUPAC Name1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane
SMILESc1ccc2sc(C3(N4CCCCCC4)CCCCCC3)cc2c1
InChIInChI=1S/C21H29NS/c1-2-8-14-21(13-7-1,22-15-9-3-4-10-16-22)20-17-18-11-5-6-12-19(18)23-20/h5-6,11-12,17H,1-4,7-10,13-16H2
InChIKeySHYAOKYYAHMSCY-UHFFFAOYSA-N
XLogP6.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane (CID 14952700) is 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane is c1ccc2sc(C3(N4CCCCCC4)CCCCCC3)cc2c1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane?
The InChIKey is SHYAOKYYAHMSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NS/c1-2-8-14-21(13-7-1,22-15-9-3-4-10-16-22)20-17-18-11-5-6-12-19(18)23-20/h5-6,11-12,17H,1-4,7-10,13-16H2.
What are the key properties of 1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane?
1-[1-(1-benzothiophen-2-yl)cycloheptyl]azepane has a molecular weight of 327.54 g/mol, XLogP of 6.33, 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)cycloheptyl]azepane is sourced from PubChem (CID 14952700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).