2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C18H16N4OS — CID 102423654

IUPAC2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)s1
InChIInChI=1S/C18H16N4OS/c1-18(2)15(7-5-13-6-8-16(24-13)22(3)4)14(11-21)17(23-18)12(9-19)10-20/h5-8H,1-4H3/b7-5+
InChIKeyHGHIOSCEFDLAHC-FNORWQNLSA-N
MW336.42 g/mol
LogP3.76
Rot. Bonds3

About 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 102423654) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID102423654
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)s1
InChIInChI=1S/C18H16N4OS/c1-18(2)15(7-5-13-6-8-16(24-13)22(3)4)14(11-21)17(23-18)12(9-19)10-20/h5-8H,1-4H3/b7-5+
InChIKeyHGHIOSCEFDLAHC-FNORWQNLSA-N
XLogP3.76
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423665
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
2-[3-cyano-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102221399
2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101258327
2-[3-cyano-4-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 122225914
2-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 132603037
2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
CID 72753310
2-[3-cyano-5,5-dimethyl-4-[(1E,3E)-5-(1-methyl-4-pyridinylidene)penta-1,3-dienyl]furan-2-ylidene]propanedinitrile
CID 11371280
2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 138373964
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(diethylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102526824
2-[3-cyano-4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102436177
2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549543

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 102423654) is 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)s1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is HGHIOSCEFDLAHC-FNORWQNLSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-18(2)15(7-5-13-6-8-16(24-13)22(3)4)14(11-21)17(23-18)12(9-19)10-20/h5-8H,1-4H3/b7-5+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 336.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 102423654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).