2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile

C20H10N4O2S3 — CID 91067427

IUPAC2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CC=C(c2sc(C3=CCC(=C(C#N)C#N)S3)c3c2OCCO3)S1
InChIInChI=1S/C20H10N4O2S3/c21-7-11(8-22)13-1-3-15(27-13)19-17-18(26-6-5-25-17)20(29-19)16-4-2-14(28-16)12(9-23)10-24/h3-4H,1-2,5-6H2
InChIKeyGNVSJIURNPABOS-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.08
Rot. Bonds2

About 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile

2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile (PubChem CID 91067427) has the molecular formula C20H10N4O2S3 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile
PubChem CID91067427
Molecular FormulaC20H10N4O2S3
Molecular Weight434.53 g/mol
Exact Mass434.00
IUPAC Name2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CC=C(c2sc(C3=CCC(=C(C#N)C#N)S3)c3c2OCCO3)S1
InChIInChI=1S/C20H10N4O2S3/c21-7-11(8-22)13-1-3-15(27-13)19-17-18(26-6-5-25-17)20(29-19)16-4-2-14(28-16)12(9-23)10-24/h3-4H,1-2,5-6H2
InChIKeyGNVSJIURNPABOS-UHFFFAOYSA-N
XLogP5.08
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.08
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-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile (CID 91067427) is 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile is N#CC(C#N)=C1CC=C(c2sc(C3=CCC(=C(C#N)C#N)S3)c3c2OCCO3)S1.
What is the InChIKey of 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile?
The InChIKey is GNVSJIURNPABOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O2S3/c21-7-11(8-22)13-1-3-15(27-13)19-17-18(26-6-5-25-17)20(29-19)16-4-2-14(28-16)12(9-23)10-24/h3-4H,1-2,5-6H2.
What are the key properties of 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile?
2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile has a molecular weight of 434.53 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 91067427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).