2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile

C27H18N4OS2 — CID 163565078

About 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile

2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile (PubChem CID 163565078) has the molecular formula C27H18N4OS2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile
• PubChem CID: 163565078
• Molecular Formula: C27H18N4OS2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.09
• IUPAC Name: 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile
• SMILES: CCC1CCc2cc(-c3ccc(C=C(C#N)C#N)s3)sc2C=C1c1ccc(C=C(C#N)C#N)o1
• InChI: InChI=1S/C27H18N4OS2/c1-2-19-3-4-20-11-27(25-8-6-22(33-25)10-18(15-30)16-31)34-26(20)12-23(19)24-7-5-21(32-24)9-17(13-28)14-29/h5-12,19H,2-4H2,1H3
• InChIKey: FUMTUKIBKYLLJT-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 108.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile (CID 163565078) is 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile is CCC1CCc2cc(-c3ccc(C=C(C#N)C#N)s3)sc2C=C1c1ccc(C=C(C#N)C#N)o1.

What is the InChIKey of 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile?

The InChIKey is FUMTUKIBKYLLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4OS2/c1-2-19-3-4-20-11-27(25-8-6-22(33-25)10-18(15-30)16-31)34-26(20)12-23(19)24-7-5-21(32-24)9-17(13-28)14-29/h5-12,19H,2-4H2,1H3.

What are the key properties of 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile?

2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile has a molecular weight of 478.60 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-6-ethyl-5,6-dihydro-4H-cyclohepta[b]thiophen-7-yl]furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 163565078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).