2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone

C18H22O2S — CID 116749239

IUPAC2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2csc3ccccc23)CCC(C)CC1
InChIInChI=1S/C18H22O2S/c1-13-7-9-18(20-2,10-8-13)17(19)11-14-12-21-16-6-4-3-5-15(14)16/h3-6,12-13H,7-11H2,1-2H3
InChIKeyUDFNXPUMYHTARN-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.61
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone

2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone (PubChem CID 116749239) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
PubChem CID116749239
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2csc3ccccc23)CCC(C)CC1
InChIInChI=1S/C18H22O2S/c1-13-7-9-18(20-2,10-8-13)17(19)11-14-12-21-16-6-4-3-5-15(14)16/h3-6,12-13H,7-11H2,1-2H3
InChIKeyUDFNXPUMYHTARN-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-benzothiophen-3-yl)ethanone
CID 116604066
[1-(1-benzothiophen-3-ylmethyl)-3-methylcyclopentyl]methanamine
CID 65401475
2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749228
1-(1-benzothiophen-3-ylmethyl)-2,3-dimethylcyclohexan-1-ol
CID 65154330
2-(5-fluoro-2-methylphenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 105373389
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
1-(1-benzothiophen-3-yl)-4-(2-methoxyethoxy)butan-2-one
CID 102927339
1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone
CID 116582553
2-(1-benzothiophen-3-yl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 22418285
N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine
CID 65030020
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
2-(1-benzothiophen-3-yl)-1-(3-ethylcyclopentyl)ethanone
CID 65409096

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone (CID 116749239) is 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone is COC1(C(=O)Cc2csc3ccccc23)CCC(C)CC1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone?
The InChIKey is UDFNXPUMYHTARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-13-7-9-18(20-2,10-8-13)17(19)11-14-12-21-16-6-4-3-5-15(14)16/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone?
2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone has a molecular weight of 302.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-(1-methoxy-4-methylcyclohexyl)ethanone is sourced from PubChem (CID 116749239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).