(Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile

C15H13NO2S — CID 134133996

IUPAC(Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESCOc1cc(OC)cc(/C(C#N)=C/c2cccs2)c1
InChIInChI=1S/C15H13NO2S/c1-17-13-6-11(7-14(9-13)18-2)12(10-16)8-15-4-3-5-19-15/h3-9H,1-2H3/b12-8+
InChIKeyZIOLTGXPTBOLRZ-XYOKQWHBSA-N
MW271.34 g/mol
LogP3.83
Rot. Bonds4

About (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile

(Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 134133996) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID134133996
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name(Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESCOc1cc(OC)cc(/C(C#N)=C/c2cccs2)c1
InChIInChI=1S/C15H13NO2S/c1-17-13-6-11(7-14(9-13)18-2)12(10-16)8-15-4-3-5-19-15/h3-9H,1-2H3/b12-8+
InChIKeyZIOLTGXPTBOLRZ-XYOKQWHBSA-N
XLogP3.83
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile (CID 134133996) is (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile is COc1cc(OC)cc(/C(C#N)=C/c2cccs2)c1.
What is the InChIKey of (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is ZIOLTGXPTBOLRZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-17-13-6-11(7-14(9-13)18-2)12(10-16)8-15-4-3-5-19-15/h3-9H,1-2H3/b12-8+.
What are the key properties of (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile?
(Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 271.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 134133996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).