1-(azepan-1-yl)-2-thiophen-2-ylethanone

C12H17NOS — CID 4529068

IUPAC1-(azepan-1-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCCCC1
InChIInChI=1S/C12H17NOS/c14-12(10-11-6-5-9-15-11)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8,10H2
InChIKeyHDELGGLECHXKCT-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.69
Rot. Bonds2

About 1-(azepan-1-yl)-2-thiophen-2-ylethanone

1-(azepan-1-yl)-2-thiophen-2-ylethanone (PubChem CID 4529068) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-thiophen-2-ylethanone
PubChem CID4529068
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-(azepan-1-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCCCC1
InChIInChI=1S/C12H17NOS/c14-12(10-11-6-5-9-15-11)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8,10H2
InChIKeyHDELGGLECHXKCT-UHFFFAOYSA-N
XLogP2.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-thiophen-2-ylethanone (CID 4529068) is 1-(azepan-1-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-thiophen-2-ylethanone?
The InChIKey is HDELGGLECHXKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-12(10-11-6-5-9-15-11)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-(azepan-1-yl)-2-thiophen-2-ylethanone?
1-(azepan-1-yl)-2-thiophen-2-ylethanone has a molecular weight of 223.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 4529068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).