2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile

C26H12N4O4S4 — CID 123485589

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

2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile (PubChem CID 123485589) has the molecular formula C26H12N4O4S4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 123485589
• Molecular Formula: C26H12N4O4S4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 571.97
• IUPAC Name: 2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile
• SMILES: N#CC(C#N)=Cc1sc(-c2ccc(-c3ccc(-c4sc(C=C(C#N)C#N)c5c4OCCO5)s3)s2)c(O)c1O
• InChI: InChI=1S/C26H12N4O4S4/c27-9-13(10-28)7-19-21(31)22(32)25(37-19)17-3-1-15(35-17)16-2-4-18(36-16)26-24-23(33-5-6-34-24)20(38-26)8-14(11-29)12-30/h1-4,7-8,31-32H,5-6H2
• InChIKey: MIHBHHVPCFNWCP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 154.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile (CID 123485589) is 2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile.

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

The canonical SMILES for 2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1sc(-c2ccc(-c3ccc(-c4sc(C=C(C#N)C#N)c5c4OCCO5)s3)s2)c(O)c1O.

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

The InChIKey is MIHBHHVPCFNWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N4O4S4/c27-9-13(10-28)7-19-21(31)22(32)25(37-19)17-3-1-15(35-17)16-2-4-18(36-16)26-24-23(33-5-6-34-24)20(38-26)8-14(11-29)12-30/h1-4,7-8,31-32H,5-6H2.

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

2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 572.67 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[5-[7-(2,2-dicyanoethenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dihydroxythiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 123485589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).