1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone

C13H19NOS — CID 18699932

IUPAC1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(CN2CCCCCC2)s1
InChIInChI=1S/C13H19NOS/c1-11(15)13-7-6-12(16-13)10-14-8-4-2-3-5-9-14/h6-7H,2-5,8-10H2,1H3
InChIKeyAAHGERQMMWPGGI-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.33
Rot. Bonds3

About 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone

1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone (PubChem CID 18699932) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone
PubChem CID18699932
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(CN2CCCCCC2)s1
InChIInChI=1S/C13H19NOS/c1-11(15)13-7-6-12(16-13)10-14-8-4-2-3-5-9-14/h6-7H,2-5,8-10H2,1H3
InChIKeyAAHGERQMMWPGGI-UHFFFAOYSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone (CID 18699932) is 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(CN2CCCCCC2)s1.
What is the InChIKey of 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone?
The InChIKey is AAHGERQMMWPGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-11(15)13-7-6-12(16-13)10-14-8-4-2-3-5-9-14/h6-7H,2-5,8-10H2,1H3.
What are the key properties of 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone?
1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone has a molecular weight of 237.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-ylmethyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 18699932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).