2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C31H18F3N3OS2 — CID 156720720

IUPAC2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1=Cc2sc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)s3)cc2C1
InChIInChI=1S/C31H18F3N3OS2/c1-19-13-20-15-25(40-28(20)14-19)10-9-23-7-8-24(39-23)11-12-27-26(18-37)29(21(16-35)17-36)38-30(27,31(32,33)34)22-5-3-2-4-6-22/h2-12,14-15H,13H2,1H3/b10-9+,12-11+
InChIKeyKMGIODHSULLRRM-HULFFUFUSA-N
MW569.63 g/mol
LogP8.56
Rot. Bonds5

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 156720720) has the molecular formula C31H18F3N3OS2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID156720720
Molecular FormulaC31H18F3N3OS2
Molecular Weight569.63 g/mol
Exact Mass569.08
IUPAC Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1=Cc2sc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)s3)cc2C1
InChIInChI=1S/C31H18F3N3OS2/c1-19-13-20-15-25(40-28(20)14-19)10-9-23-7-8-24(39-23)11-12-27-26(18-37)29(21(16-35)17-36)38-30(27,31(32,33)34)22-5-3-2-4-6-22/h2-12,14-15H,13H2,1H3/b10-9+,12-11+
InChIKeyKMGIODHSULLRRM-HULFFUFUSA-N
XLogP8.56
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 156720720) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CC1=Cc2sc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)s3)cc2C1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is KMGIODHSULLRRM-HULFFUFUSA-N. The full InChI is InChI=1S/C31H18F3N3OS2/c1-19-13-20-15-25(40-28(20)14-19)10-9-23-7-8-24(39-23)11-12-27-26(18-37)29(21(16-35)17-36)38-30(27,31(32,33)34)22-5-3-2-4-6-22/h2-12,14-15H,13H2,1H3/b10-9+,12-11+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 569.63 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-cyclopenta[b]thiophen-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 156720720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).