2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C33H25F3N4O3S — CID 86667596

IUPAC2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOc1cc(N(C)CCO)ccc1C=Cc1ccc(C=CC2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)s1
InChIInChI=1S/C33H25F3N4O3S/c1-40(16-17-41)25-10-8-22(30(18-25)42-2)9-11-26-12-13-27(44-26)14-15-29-28(21-39)31(23(19-37)20-38)43-32(29,33(34,35)36)24-6-4-3-5-7-24/h3-15,18,41H,16-17H2,1-2H3
InChIKeyAOLRDRUJXYWUDM-UHFFFAOYSA-N
MW614.65 g/mol
LogP6.98
Rot. Bonds9

About 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667596) has the molecular formula C33H25F3N4O3S and a molecular weight of 614.65 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667596
Molecular FormulaC33H25F3N4O3S
Molecular Weight614.65 g/mol
Exact Mass614.16
IUPAC Name2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOc1cc(N(C)CCO)ccc1C=Cc1ccc(C=CC2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)s1
InChIInChI=1S/C33H25F3N4O3S/c1-40(16-17-41)25-10-8-22(30(18-25)42-2)9-11-26-12-13-27(44-26)14-15-29-28(21-39)31(23(19-37)20-38)43-32(29,33(34,35)36)24-6-4-3-5-7-24/h3-15,18,41H,16-17H2,1-2H3
InChIKeyAOLRDRUJXYWUDM-UHFFFAOYSA-N
XLogP6.98
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667596) is 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is COc1cc(N(C)CCO)ccc1C=Cc1ccc(C=CC2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)s1.
What is the InChIKey of 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is AOLRDRUJXYWUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N4O3S/c1-40(16-17-41)25-10-8-22(30(18-25)42-2)9-11-26-12-13-27(44-26)14-15-29-28(21-39)31(23(19-37)20-38)43-32(29,33(34,35)36)24-6-4-3-5-7-24/h3-15,18,41H,16-17H2,1-2H3.
What are the key properties of 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 614.65 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[2-[5-[2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).