2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile

C21H14N2S — CID 43833576

IUPAC2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile
SMILESCc1ccc(-c2ccc(C(=C(C#N)C#N)c3ccccc3)s2)cc1
InChIInChI=1S/C21H14N2S/c1-15-7-9-16(10-8-15)19-11-12-20(24-19)21(18(13-22)14-23)17-5-3-2-4-6-17/h2-12H,1H3
InChIKeyRQEIGLDXUKLXEZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP5.57
Rot. Bonds3

About 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile

2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile (PubChem CID 43833576) has the molecular formula C21H14N2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile
PubChem CID43833576
Molecular FormulaC21H14N2S
Molecular Weight326.42 g/mol
Exact Mass326.09
IUPAC Name2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile
SMILESCc1ccc(-c2ccc(C(=C(C#N)C#N)c3ccccc3)s2)cc1
InChIInChI=1S/C21H14N2S/c1-15-7-9-16(10-8-15)19-11-12-20(24-19)21(18(13-22)14-23)17-5-3-2-4-6-17/h2-12H,1H3
InChIKeyRQEIGLDXUKLXEZ-UHFFFAOYSA-N
XLogP5.57
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile?
The IUPAC name of 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile (CID 43833576) is 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile is Cc1ccc(-c2ccc(C(=C(C#N)C#N)c3ccccc3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile?
The InChIKey is RQEIGLDXUKLXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2S/c1-15-7-9-16(10-8-15)19-11-12-20(24-19)21(18(13-22)14-23)17-5-3-2-4-6-17/h2-12H,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile?
2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile has a molecular weight of 326.42 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)thiophen-2-yl]-phenylmethylidene]propanedinitrile is sourced from PubChem (CID 43833576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).