1-(1-benzothiophen-7-yl)-2-cycloheptylethanone

C17H20OS — CID 115791021

IUPAC1-(1-benzothiophen-7-yl)-2-cycloheptylethanone
SMILESO=C(CC1CCCCCC1)c1cccc2ccsc12
InChIInChI=1S/C17H20OS/c18-16(12-13-6-3-1-2-4-7-13)15-9-5-8-14-10-11-19-17(14)15/h5,8-11,13H,1-4,6-7,12H2
InChIKeyFFYUAAYEFLCMET-UHFFFAOYSA-N
MW272.41 g/mol
LogP5.44
Rot. Bonds3

About 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone

1-(1-benzothiophen-7-yl)-2-cycloheptylethanone (PubChem CID 115791021) has the molecular formula C17H20OS and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-2-cycloheptylethanone
PubChem CID115791021
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name1-(1-benzothiophen-7-yl)-2-cycloheptylethanone
SMILESO=C(CC1CCCCCC1)c1cccc2ccsc12
InChIInChI=1S/C17H20OS/c18-16(12-13-6-3-1-2-4-7-13)15-9-5-8-14-10-11-19-17(14)15/h5,8-11,13H,1-4,6-7,12H2
InChIKeyFFYUAAYEFLCMET-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-7-yl)-2-chloroethanone
CID 130948738
1-(1-benzothiophen-7-yl)-2-cyclohexyl-2-hydroxyethanone
CID 103457692
1-(1-benzothiophen-7-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103558918
1-(2-chlorophenyl)-2-cyclohexylethanone
CID 62622311
2-cyclobutyl-1-(2-methylthiophen-3-yl)ethanone
CID 103168178
1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone
CID 115791050
1-(2-amino-3-fluorophenyl)-2-cyclohexylethanone
CID 116597683
[2-(aminomethyl)cyclopentyl]-(1-benzothiophen-7-yl)methanone
CID 116584292
1-benzothiophen-7-yl(pyrrolidin-2-yl)methanone
CID 116547417
1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone
CID 114457393
1-(1-benzothiophen-7-yl)-2-cyclopentylethanol
CID 115827369
1-(1-benzothiophen-7-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105122134

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone?
The IUPAC name of 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone (CID 115791021) is 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone is O=C(CC1CCCCCC1)c1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone?
The InChIKey is FFYUAAYEFLCMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20OS/c18-16(12-13-6-3-1-2-4-7-13)15-9-5-8-14-10-11-19-17(14)15/h5,8-11,13H,1-4,6-7,12H2.
What are the key properties of 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone?
1-(1-benzothiophen-7-yl)-2-cycloheptylethanone has a molecular weight of 272.41 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-2-cycloheptylethanone is sourced from PubChem (CID 115791021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).