1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile

C17H19NS — CID 65389327

IUPAC1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2csc3ccccc23)CCCCCC1
InChIInChI=1S/C17H19NS/c18-13-17(9-5-1-2-6-10-17)11-14-12-19-16-8-4-3-7-15(14)16/h3-4,7-8,12H,1-2,5-6,9-11H2
InChIKeyGAZOBAOWUPFHFP-UHFFFAOYSA-N
MW269.41 g/mol
LogP5.31
Rot. Bonds2

About 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile

1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile (PubChem CID 65389327) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile
PubChem CID65389327
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2csc3ccccc23)CCCCCC1
InChIInChI=1S/C17H19NS/c18-13-17(9-5-1-2-6-10-17)11-14-12-19-16-8-4-3-7-15(14)16/h3-4,7-8,12H,1-2,5-6,9-11H2
InChIKeyGAZOBAOWUPFHFP-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(1-benzothiophen-3-ylmethyl)cyclohexyl]methanamine
CID 63738318
1-(naphthalen-1-ylmethyl)cyclooctane-1-carbonitrile
CID 80610057
1-(1-benzothiophen-3-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79834589
1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
CID 113435213
1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
CID 104632299
1-(naphthalen-1-ylmethyl)cyclopropane-1-carbonitrile
CID 116837184
1-(1-benzothiophen-3-ylmethoxymethyl)cyclohexan-1-amine
CID 64573137
1-(1-benzofuran-3-ylmethyl)cyclobutane-1-carbonitrile
CID 116929257
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390903
2-(1-benzothiophen-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-amine
CID 63738278
1-(1-benzothiophen-3-ylmethyl)-2,3-dimethylcyclohexan-1-ol
CID 65154330
1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium
CID 6948573

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile (CID 65389327) is 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile is N#CC1(Cc2csc3ccccc23)CCCCCC1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile?
The InChIKey is GAZOBAOWUPFHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c18-13-17(9-5-1-2-6-10-17)11-14-12-19-16-8-4-3-7-15(14)16/h3-4,7-8,12H,1-2,5-6,9-11H2.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile?
1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile has a molecular weight of 269.41 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 65389327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).