1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane

C16H21NS — CID 117186431

IUPAC1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane
SMILESCc1cccc2cc(CN3CCCCCC3)sc12
InChIInChI=1S/C16H21NS/c1-13-7-6-8-14-11-15(18-16(13)14)12-17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyTWNUPSJJPXMYRL-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.59
Rot. Bonds2

About 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane

1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane (PubChem CID 117186431) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane
PubChem CID117186431
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane
SMILESCc1cccc2cc(CN3CCCCCC3)sc12
InChIInChI=1S/C16H21NS/c1-13-7-6-8-14-11-15(18-16(13)14)12-17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyTWNUPSJJPXMYRL-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methoxymethyl)-7-methyl-1-benzothiophene
CID 117186455
4-[(7-bromo-1-benzothiophen-2-yl)methyl]morpholine
CID 117183219
1-[(5-bromo-1-benzothiophen-2-yl)methyl]piperidine
CID 117176321
[2-(piperazin-1-ylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117183148
1-[[7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazine
CID 117196518
1-[(4-fluoro-1-benzothiophen-2-yl)methyl]piperidine
CID 117172774
1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine
CID 117179741
1-[(3-methylazulen-1-yl)methyl]piperidine
CID 101178026
4-[(5-methyl-1-benzothiophen-2-yl)methyl]morpholine
CID 117185317
1-methyl-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine
CID 117185318
1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine
CID 23276093
1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane
CID 117182733

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane?
The IUPAC name of 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane (CID 117186431) is 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane.
What is the SMILES notation for 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane?
The canonical SMILES for 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane is Cc1cccc2cc(CN3CCCCCC3)sc12.
What is the InChIKey of 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane?
The InChIKey is TWNUPSJJPXMYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-13-7-6-8-14-11-15(18-16(13)14)12-17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3.
What are the key properties of 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane?
1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane has a molecular weight of 259.42 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane is sourced from PubChem (CID 117186431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).