2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile

C26H27N3OS — CID 58687364

IUPAC2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile
SMILESCC1=C(c2sc(/C=C/c3ccc(N(C)C)cc3)c(C)c2C)C(C)(C)OC1=C(C#N)C#N
InChIInChI=1S/C26H27N3OS/c1-16-17(2)25(23-18(3)24(20(14-27)15-28)30-26(23,4)5)31-22(16)13-10-19-8-11-21(12-9-19)29(6)7/h8-13H,1-7H3/b13-10+
InChIKeyXOYAUUSYNWEPRM-JLHYYAGUSA-N
MW429.59 g/mol
LogP6.48
Rot. Bonds4

About 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile

2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile (PubChem CID 58687364) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile
PubChem CID58687364
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile
SMILESCC1=C(c2sc(/C=C/c3ccc(N(C)C)cc3)c(C)c2C)C(C)(C)OC1=C(C#N)C#N
InChIInChI=1S/C26H27N3OS/c1-16-17(2)25(23-18(3)24(20(14-27)15-28)30-26(23,4)5)31-22(16)13-10-19-8-11-21(12-9-19)29(6)7/h8-13H,1-7H3/b13-10+
InChIKeyXOYAUUSYNWEPRM-JLHYYAGUSA-N
XLogP6.48
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile (CID 58687364) is 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile is CC1=C(c2sc(/C=C/c3ccc(N(C)C)cc3)c(C)c2C)C(C)(C)OC1=C(C#N)C#N.
What is the InChIKey of 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is XOYAUUSYNWEPRM-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-16-17(2)25(23-18(3)24(20(14-27)15-28)30-26(23,4)5)31-22(16)13-10-19-8-11-21(12-9-19)29(6)7/h8-13H,1-7H3/b13-10+.
What are the key properties of 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile?
2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 429.59 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]-3,5,5-trimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 58687364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).