1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile

C17H19NOS — CID 79136460

IUPAC1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2csc3ccccc23)C1
InChIInChI=1S/C17H19NOS/c1-2-12-7-8-17(9-12,11-18)16(19)14-10-20-15-6-4-3-5-13(14)15/h3-6,10,12,16,19H,2,7-9H2,1H3
InChIKeyYLHJXLRSKPJJJK-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.65
Rot. Bonds3

About 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile

1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile (PubChem CID 79136460) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile
PubChem CID79136460
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2csc3ccccc23)C1
InChIInChI=1S/C17H19NOS/c1-2-12-7-8-17(9-12,11-18)16(19)14-10-20-15-6-4-3-5-13(14)15/h3-6,10,12,16,19H,2,7-9H2,1H3
InChIKeyYLHJXLRSKPJJJK-UHFFFAOYSA-N
XLogP4.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634
3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile
CID 104772068
3-ethyl-1-[hydroxy(pyridin-4-yl)methyl]cyclopentane-1-carbonitrile
CID 79137293
1-[(5-bromothiophen-3-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 112739876
1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79136780
[1-(aminomethyl)-3-methylcyclohexyl]-(1-benzothiophen-3-yl)methanol
CID 79138166
1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958720
3-ethyl-1-(2-ethyl-1-hydroxybutyl)cyclopentane-1-carbonitrile
CID 79136524
1-[(2-chlorophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile
CID 79137122
3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79131786
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136828
4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 79137420

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile (CID 79136460) is 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile is CCC1CCC(C#N)(C(O)c2csc3ccccc23)C1.
What is the InChIKey of 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile?
The InChIKey is YLHJXLRSKPJJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-2-12-7-8-17(9-12,11-18)16(19)14-10-20-15-6-4-3-5-13(14)15/h3-6,10,12,16,19H,2,7-9H2,1H3.
What are the key properties of 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile?
1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 285.41 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79136460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).