3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile

C14H13NO2S — CID 55235730

IUPAC3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile
SMILESCOc1cc(C#N)ccc1OCCc1cccs1
InChIInChI=1S/C14H13NO2S/c1-16-14-9-11(10-15)4-5-13(14)17-7-6-12-3-2-8-18-12/h2-5,8-9H,6-7H2,1H3
InChIKeyYNTSDWMKXLJXCY-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.25
Rot. Bonds5

About 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile

3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile (PubChem CID 55235730) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile
PubChem CID55235730
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile
SMILESCOc1cc(C#N)ccc1OCCc1cccs1
InChIInChI=1S/C14H13NO2S/c1-16-14-9-11(10-15)4-5-13(14)17-7-6-12-3-2-8-18-12/h2-5,8-9H,6-7H2,1H3
InChIKeyYNTSDWMKXLJXCY-UHFFFAOYSA-N
XLogP3.25
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
1-[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]ethanol
CID 63774373
4-methoxy-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 81306221
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
N'-hydroxy-3-methoxy-4-(2-thiophen-2-ylethoxy)benzenecarboximidamide
CID 76975002
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
5-fluoro-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 55232319
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
CID 91656529

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile?
The IUPAC name of 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile (CID 55235730) is 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile?
The canonical SMILES for 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile is COc1cc(C#N)ccc1OCCc1cccs1.
What is the InChIKey of 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile?
The InChIKey is YNTSDWMKXLJXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-16-14-9-11(10-15)4-5-13(14)17-7-6-12-3-2-8-18-12/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile?
3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile has a molecular weight of 259.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile is sourced from PubChem (CID 55235730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).