2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile

C25H16N4O4S — CID 137390436

IUPAC2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile
SMILESC=NC/C(C#N)=C/C=C/c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)o3)c3c2OCCO3)o1
InChIInChI=1S/C25H16N4O4S/c1-29-15-16(12-26)3-2-4-18-5-7-20(32-18)24-22-23(31-10-9-30-22)25(34-24)21-8-6-19(33-21)11-17(13-27)14-28/h2-8,11H,1,9-10,15H2/b4-2+,16-3+
InChIKeyXWVCDKXHKJGSBP-SIXPYBTNSA-N
MW468.49 g/mol
LogP5.63
Rot. Bonds7

About 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile

2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile (PubChem CID 137390436) has the molecular formula C25H16N4O4S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile
PubChem CID137390436
Molecular FormulaC25H16N4O4S
Molecular Weight468.49 g/mol
Exact Mass468.09
IUPAC Name2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile
SMILESC=NC/C(C#N)=C/C=C/c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)o3)c3c2OCCO3)o1
InChIInChI=1S/C25H16N4O4S/c1-29-15-16(12-26)3-2-4-18-5-7-20(32-18)24-22-23(31-10-9-30-22)25(34-24)21-8-6-19(33-21)11-17(13-27)14-28/h2-8,11H,1,9-10,15H2/b4-2+,16-3+
InChIKeyXWVCDKXHKJGSBP-SIXPYBTNSA-N
XLogP5.63
TPSA128.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 130182106
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 166701230
2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 137390612
2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 164563387
2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 129307548
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
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
2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile
CID 167153889
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]propanedinitrile
CID 736983
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
(Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile
CID 176640729

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile (CID 137390436) is 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile is C=NC/C(C#N)=C/C=C/c1ccc(-c2sc(-c3ccc(C=C(C#N)C#N)o3)c3c2OCCO3)o1.
What is the InChIKey of 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile?
The InChIKey is XWVCDKXHKJGSBP-SIXPYBTNSA-N. The full InChI is InChI=1S/C25H16N4O4S/c1-29-15-16(12-26)3-2-4-18-5-7-20(32-18)24-22-23(31-10-9-30-22)25(34-24)21-8-6-19(33-21)11-17(13-27)14-28/h2-8,11H,1,9-10,15H2/b4-2+,16-3+.
What are the key properties of 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile?
2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile has a molecular weight of 468.49 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 137390436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).