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

C30H17F3N4OS2 — CID 156720730

IUPAC2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCc1cc2sc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)s3)cc2[nH]1
InChIInChI=1S/C30H17F3N4OS2/c1-18-13-27-26(37-18)14-23(40-27)10-9-21-7-8-22(39-21)11-12-25-24(17-36)28(19(15-34)16-35)38-29(25,30(31,32)33)20-5-3-2-4-6-20/h2-14,37H,1H3/b10-9+,12-11+
InChIKeyYHMPEMMADHVJRS-HULFFUFUSA-N
MW570.62 g/mol
LogP8.39
Rot. Bonds5

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-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-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 156720730) has the molecular formula C30H17F3N4OS2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-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-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID156720730
Molecular FormulaC30H17F3N4OS2
Molecular Weight570.62 g/mol
Exact Mass570.08
IUPAC Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCc1cc2sc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)s3)cc2[nH]1
InChIInChI=1S/C30H17F3N4OS2/c1-18-13-27-26(37-18)14-23(40-27)10-9-21-7-8-22(39-21)11-12-25-24(17-36)28(19(15-34)16-35)38-29(25,30(31,32)33)20-5-3-2-4-6-20/h2-14,37H,1H3/b10-9+,12-11+
InChIKeyYHMPEMMADHVJRS-HULFFUFUSA-N
XLogP8.39
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455117
(5E)-2-(4-methoxyphenyl)-5-[2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrol-5-yl]ethylidene]thieno[3,2-b]pyrrole
CID 101955785
2-[3-cyano-4-[(E)-2-[10-[(2,6-diphenylpyran-4-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101889553

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-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-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 156720730) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-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-thieno[3,2-b]pyrrol-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-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is Cc1cc2sc(/C=C/c3ccc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)s3)cc2[nH]1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is YHMPEMMADHVJRS-HULFFUFUSA-N. The full InChI is InChI=1S/C30H17F3N4OS2/c1-18-13-27-26(37-18)14-23(40-27)10-9-21-7-8-22(39-21)11-12-25-24(17-36)28(19(15-34)16-35)38-29(25,30(31,32)33)20-5-3-2-4-6-20/h2-14,37H,1H3/b10-9+,12-11+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-(5-methyl-4H-thieno[3,2-b]pyrrol-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-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 570.62 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 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-thieno[3,2-b]pyrrol-2-yl)ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 156720730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).