(E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile

C14H11NOS — CID 2421168

IUPAC(E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2cccs2)cc1
InChIInChI=1S/C14H11NOS/c1-16-13-6-4-11(5-7-13)9-12(10-15)14-3-2-8-17-14/h2-9H,1H3/b12-9+
InChIKeyYROFJLFBMOWCOS-FMIVXFBMSA-N
MW241.31 g/mol
LogP3.82
Rot. Bonds3

About (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile

(E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 2421168) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID2421168
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name(E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2cccs2)cc1
InChIInChI=1S/C14H11NOS/c1-16-13-6-4-11(5-7-13)9-12(10-15)14-3-2-8-17-14/h2-9H,1H3/b12-9+
InChIKeyYROFJLFBMOWCOS-FMIVXFBMSA-N
XLogP3.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 2421168) is (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile is COc1ccc(/C=C(\C#N)c2cccs2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is YROFJLFBMOWCOS-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H11NOS/c1-16-13-6-4-11(5-7-13)9-12(10-15)14-3-2-8-17-14/h2-9H,1H3/b12-9+.
What are the key properties of (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 241.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 2421168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).