1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane

C16H21NS — CID 117185053

IUPAC1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
SMILESCc1ccc2scc(CN3CCCCCC3)c2c1
InChIInChI=1S/C16H21NS/c1-13-6-7-16-15(10-13)14(12-18-16)11-17-8-4-2-3-5-9-17/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyBUZHANTWOWJXDF-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.59
Rot. Bonds2

About 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane

1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane (PubChem CID 117185053) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
PubChem CID117185053
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
SMILESCc1ccc2scc(CN3CCCCCC3)c2c1
InChIInChI=1S/C16H21NS/c1-13-6-7-16-15(10-13)14(12-18-16)11-17-8-4-2-3-5-9-17/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyBUZHANTWOWJXDF-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

1-[(6-methyl-1-benzothiophen-3-yl)methyl]piperidine
CID 117185593
4-[(5-methyl-1-benzothiophen-3-yl)methyl]morpholine
CID 117185055
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine
CID 117178039
1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-4-methylpiperazine
CID 117174687
N-[(5-methyl-1-benzothiophen-3-yl)methyl]cyclobutanamine
CID 117185049
1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
CID 117174683
5-methyl-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)indole
CID 117185169
5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
CID 117185057
3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
CID 117185080
[3-(piperidin-1-ylmethyl)-1-benzothiophen-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25060389
5-methyl-1-(4-piperidin-1-ylbutyl)-3-(piperidin-1-ylmethyl)indole
CID 155559147

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane?
The IUPAC name of 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane (CID 117185053) is 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane.
What is the SMILES notation for 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane?
The canonical SMILES for 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane is Cc1ccc2scc(CN3CCCCCC3)c2c1.
What is the InChIKey of 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane?
The InChIKey is BUZHANTWOWJXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-13-6-7-16-15(10-13)14(12-18-16)11-17-8-4-2-3-5-9-17/h6-7,10,12H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane?
1-[(5-methyl-1-benzothiophen-3-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-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane is sourced from PubChem (CID 117185053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).