2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile

C24H16N2O2S4 — CID 123238961

About 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 123238961) has the molecular formula C24H16N2O2S4 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 123238961
• Molecular Formula: C24H16N2O2S4
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.01
• IUPAC Name: 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile
• SMILES: CC(C)=Cc1cc2sc(-c3sc(-c4ccc(C=C(C#N)C#N)s4)c4c3OCCO4)cc2s1
• InChI: InChI=1S/C24H16N2O2S4/c1-13(2)7-16-9-18-19(30-16)10-20(31-18)24-22-21(27-5-6-28-22)23(32-24)17-4-3-15(29-17)8-14(11-25)12-26/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: XGVJGAWOOWUJQV-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 66.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 123238961) is 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile is CC(C)=Cc1cc2sc(-c3sc(-c4ccc(C=C(C#N)C#N)s4)c4c3OCCO4)cc2s1.

What is the InChIKey of 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is XGVJGAWOOWUJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2S4/c1-13(2)7-16-9-18-19(30-16)10-20(31-18)24-22-21(27-5-6-28-22)23(32-24)17-4-3-15(29-17)8-14(11-25)12-26/h3-4,7-10H,5-6H2,1-2H3.

What are the key properties of 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile?

2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 492.67 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 123238961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).