2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone

C13H19NOS — CID 63622264

IUPAC2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
SMILESCC1CCCN(CC(=O)c2cccs2)CC1
InChIInChI=1S/C13H19NOS/c1-11-4-2-7-14(8-6-11)10-12(15)13-5-3-9-16-13/h3,5,9,11H,2,4,6-8,10H2,1H3
InChIKeyGEXUYQSZCPBHBX-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.05
Rot. Bonds3

About 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone

2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone (PubChem CID 63622264) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
PubChem CID63622264
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
SMILESCC1CCCN(CC(=O)c2cccs2)CC1
InChIInChI=1S/C13H19NOS/c1-11-4-2-7-14(8-6-11)10-12(15)13-5-3-9-16-13/h3,5,9,11H,2,4,6-8,10H2,1H3
InChIKeyGEXUYQSZCPBHBX-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
CID 114679282
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
CID 86325588
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
1-(2-fluorophenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63623184
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
CID 81198916
2-(4-methylazepan-1-yl)-1-(2-methylphenyl)ethanone
CID 63622437
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate
CID 97167013
N-methylsulfonyl-1-(2-oxo-2-thiophen-2-ylethyl)piperidine-3-carbohydrazide
CID 91170512
2-(4-methylpiperidin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 43228150
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone
CID 63623178

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone (CID 63622264) is 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone is CC1CCCN(CC(=O)c2cccs2)CC1.
What is the InChIKey of 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone?
The InChIKey is GEXUYQSZCPBHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-11-4-2-7-14(8-6-11)10-12(15)13-5-3-9-16-13/h3,5,9,11H,2,4,6-8,10H2,1H3.
What are the key properties of 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone?
2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone has a molecular weight of 237.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 63622264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).