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

C12H18ClNOS — CID 71755523

IUPAC2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride
SMILESCl.O=C(CC1CCCCCN1)c1cccs1
InChIInChI=1S/C12H17NOS.ClH/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10;/h4,6,8,10,13H,1-3,5,7,9H2;1H
InChIKeyVLBDSFLOXNHQMG-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.27
Rot. Bonds3

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

2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride (PubChem CID 71755523) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride
PubChem CID71755523
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride
SMILESCl.O=C(CC1CCCCCN1)c1cccs1
InChIInChI=1S/C12H17NOS.ClH/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10;/h4,6,8,10,13H,1-3,5,7,9H2;1H
InChIKeyVLBDSFLOXNHQMG-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride?
The IUPAC name of 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride (CID 71755523) is 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride.
What is the SMILES notation for 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride?
The canonical SMILES for 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride is Cl.O=C(CC1CCCCCN1)c1cccs1.
What is the InChIKey of 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride?
The InChIKey is VLBDSFLOXNHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.ClH/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10;/h4,6,8,10,13H,1-3,5,7,9H2;1H.
What are the key properties of 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride?
2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride has a molecular weight of 259.80 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-thiophen-2-ylethanone;hydrochloride is sourced from PubChem (CID 71755523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).