2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C35H38N4O3S — CID 88857469

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 88857469) has the molecular formula C35H38N4O3S and a molecular weight of 594.78 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 88857469
• Molecular Formula: C35H38N4O3S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.27
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)c(OCC2CO2)c1
• InChI: InChI=1S/C35H38N4O3S/c1-5-7-17-39(18-8-6-2)27-11-9-25(33(19-27)41-24-28-23-40-28)10-12-29-13-14-30(43-29)15-16-32-31(22-38)34(26(20-36)21-37)42-35(32,3)4/h9-16,19,28H,5-8,17-18,23-24H2,1-4H3/b12-10+,16-15+
• InChIKey: PAMVLYSUFYKAEK-PXRZZDHNSA-N
• XLogP: 8.05
• TPSA: 105.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 88857469) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)c(OCC2CO2)c1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is PAMVLYSUFYKAEK-PXRZZDHNSA-N. The full InChI is InChI=1S/C35H38N4O3S/c1-5-7-17-39(18-8-6-2)27-11-9-25(33(19-27)41-24-28-23-40-28)10-12-29-13-14-30(43-29)15-16-32-31(22-38)34(26(20-36)21-37)42-35(32,3)4/h9-16,19,28H,5-8,17-18,23-24H2,1-4H3/b12-10+,16-15+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 594.78 g/mol, XLogP of 8.05, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88857469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).