2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C31H19N5O2S2 — CID 137390397

IUPAC2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCCCn1c(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)o2)ccc1-c1ccc(-c2ccc(C=C(C#N)C#N)s2)o1
InChIInChI=1S/C31H19N5O2S2/c1-2-13-36-24(26-7-9-28(37-26)30-11-3-22(39-30)14-20(16-32)17-33)5-6-25(36)27-8-10-29(38-27)31-12-4-23(40-31)15-21(18-34)19-35/h3-12,14-15H,2,13H2,1H3
InChIKeyBJWCCJISANJXAY-UHFFFAOYSA-N
MW557.66 g/mol
LogP8.74
Rot. Bonds8

About 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 137390397) has the molecular formula C31H19N5O2S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID137390397
Molecular FormulaC31H19N5O2S2
Molecular Weight557.66 g/mol
Exact Mass557.10
IUPAC Name2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCCCn1c(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)o2)ccc1-c1ccc(-c2ccc(C=C(C#N)C#N)s2)o1
InChIInChI=1S/C31H19N5O2S2/c1-2-13-36-24(26-7-9-28(37-26)30-11-3-22(39-30)14-20(16-32)17-33)5-6-25(36)27-8-10-29(38-27)31-12-4-23(40-31)15-21(18-34)19-35/h3-12,14-15H,2,13H2,1H3
InChIKeyBJWCCJISANJXAY-UHFFFAOYSA-N
XLogP8.74
TPSA126.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]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-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 137390397) is 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile is CCCn1c(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)o2)ccc1-c1ccc(-c2ccc(C=C(C#N)C#N)s2)o1.
What is the InChIKey of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is BJWCCJISANJXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N5O2S2/c1-2-13-36-24(26-7-9-28(37-26)30-11-3-22(39-30)14-20(16-32)17-33)5-6-25(36)27-8-10-29(38-27)31-12-4-23(40-31)15-21(18-34)19-35/h3-12,14-15H,2,13H2,1H3.
What are the key properties of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 557.66 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)thiophen-2-yl]furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 137390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).