3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile

C18H20N2OS — CID 86953423

IUPAC3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCc1ccc(C2CCCN2CCOc2cccc(C#N)c2)s1
InChIInChI=1S/C18H20N2OS/c1-14-7-8-18(22-14)17-6-3-9-20(17)10-11-21-16-5-2-4-15(12-16)13-19/h2,4-5,7-8,12,17H,3,6,9-11H2,1H3
InChIKeyWHKWNRPDEXJUHP-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.14
Rot. Bonds5

About 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile

3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 86953423) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID86953423
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCc1ccc(C2CCCN2CCOc2cccc(C#N)c2)s1
InChIInChI=1S/C18H20N2OS/c1-14-7-8-18(22-14)17-6-3-9-20(17)10-11-21-16-5-2-4-15(12-16)13-19/h2,4-5,7-8,12,17H,3,6,9-11H2,1H3
InChIKeyWHKWNRPDEXJUHP-UHFFFAOYSA-N
XLogP4.14
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204
N-(3-cyanophenyl)-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propanamide
CID 86953269
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
CID 62123740
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 86953348
3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115611866
3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
CID 61356563
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
CID 86953318
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 86953423) is 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile is Cc1ccc(C2CCCN2CCOc2cccc(C#N)c2)s1.
What is the InChIKey of 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is WHKWNRPDEXJUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-14-7-8-18(22-14)17-6-3-9-20(17)10-11-21-16-5-2-4-15(12-16)13-19/h2,4-5,7-8,12,17H,3,6,9-11H2,1H3.
What are the key properties of 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 312.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 86953423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).