1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone

C16H19NOS — CID 116582553

IUPAC1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone
SMILESO=C(Cc1csc2ccccc12)C1CCCCCN1
InChIInChI=1S/C16H19NOS/c18-15(14-7-2-1-5-9-17-14)10-12-11-19-16-8-4-3-6-13(12)16/h3-4,6,8,11,14,17H,1-2,5,7,9-10H2
InChIKeyHYPSWEWMJKPIHR-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.55
Rot. Bonds3

About 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone

1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone (PubChem CID 116582553) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone
PubChem CID116582553
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone
SMILESO=C(Cc1csc2ccccc12)C1CCCCCN1
InChIInChI=1S/C16H19NOS/c18-15(14-7-2-1-5-9-17-14)10-12-11-19-16-8-4-3-6-13(12)16/h3-4,6,8,11,14,17H,1-2,5,7,9-10H2
InChIKeyHYPSWEWMJKPIHR-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone (CID 116582553) is 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone is O=C(Cc1csc2ccccc12)C1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone?
The InChIKey is HYPSWEWMJKPIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c18-15(14-7-2-1-5-9-17-14)10-12-11-19-16-8-4-3-6-13(12)16/h3-4,6,8,11,14,17H,1-2,5,7,9-10H2.
What are the key properties of 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone?
1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone has a molecular weight of 273.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 116582553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).