2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile

C21H18N2OS — CID 130351409

IUPAC2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile
SMILESCOc1ccc(-c2ccc(/C(C)=C/C=C(\C)C=C(C#N)C#N)s2)cc1
InChIInChI=1S/C21H18N2OS/c1-15(12-17(13-22)14-23)4-5-16(2)20-10-11-21(25-20)18-6-8-19(24-3)9-7-18/h4-12H,1-3H3/b15-4+,16-5+
InChIKeyVPGYDEOUMLEPET-PGCXOTJKSA-N
MW346.46 g/mol
LogP5.75
Rot. Bonds5

About 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile

2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile (PubChem CID 130351409) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile
PubChem CID130351409
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile
SMILESCOc1ccc(-c2ccc(/C(C)=C/C=C(\C)C=C(C#N)C#N)s2)cc1
InChIInChI=1S/C21H18N2OS/c1-15(12-17(13-22)14-23)4-5-16(2)20-10-11-21(25-20)18-6-8-19(24-3)9-7-18/h4-12H,1-3H3/b15-4+,16-5+
InChIKeyVPGYDEOUMLEPET-PGCXOTJKSA-N
XLogP5.75
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Bis(4-methoxyphenyl)thiophene
CID 3552928
2,5-Bis(2-methoxyphenyl)thiophene
CID 44408693
4-(5-(4-Methoxyphenyl)thiophen-2-yl)phenol
CID 44408738
3-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene
CID 11820631
2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 46850581
2-[[5-[5-(4-Methoxyphenyl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 89681657
2-((5-(4-Methoxyphenyl)thiophen-2-yl)methylene)malononitrile
CID 2740897
2-[4-(Octyloxy)phenyl]thiophene
CID 18448197
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]-2-propylsulfonylprop-2-enenitrile
CID 5703467
2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene
CID 11458596
2-(4-Methoxyphenyl)thiophene
CID 2769425
2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
CID 10714515

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile?
The IUPAC name of 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile (CID 130351409) is 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile is COc1ccc(-c2ccc(/C(C)=C/C=C(\C)C=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile?
The InChIKey is VPGYDEOUMLEPET-PGCXOTJKSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-15(12-17(13-22)14-23)4-5-16(2)20-10-11-21(25-20)18-6-8-19(24-3)9-7-18/h4-12H,1-3H3/b15-4+,16-5+.
What are the key properties of 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile?
2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile has a molecular weight of 346.46 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile is sourced from PubChem (CID 130351409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).