2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile

C26H17N3S — CID 102054279

IUPAC2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C26H17N3S/c27-18-20(19-28)17-25-15-16-26(30-25)21-11-13-24(14-12-21)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H
InChIKeySADFJQHXQCWOGE-UHFFFAOYSA-N
MW403.51 g/mol
LogP7.32
Rot. Bonds5

About 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 102054279) has the molecular formula C26H17N3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID102054279
Molecular FormulaC26H17N3S
Molecular Weight403.51 g/mol
Exact Mass403.11
IUPAC Name2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C26H17N3S/c27-18-20(19-28)17-25-15-16-26(30-25)21-11-13-24(14-12-21)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H
InChIKeySADFJQHXQCWOGE-UHFFFAOYSA-N
XLogP7.32
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 57.32
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 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile (CID 102054279) is 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1.
What is the InChIKey of 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is SADFJQHXQCWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3S/c27-18-20(19-28)17-25-15-16-26(30-25)21-11-13-24(14-12-21)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H.
What are the key properties of 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 403.51 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 102054279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).