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

C33H33F3N4O2S — CID 86667540

IUPAC2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C33H33F3N4O2S/c1-5-7-17-40(18-8-6-2)25-11-9-23(30(19-25)41-4)10-12-26-13-14-27(43-26)15-16-29-28(22-39)31(24(20-37)21-38)42-32(29,3)33(34,35)36/h9-16,19H,5-8,17-18H2,1-4H3
InChIKeyQRTCHYZCNMLTIT-UHFFFAOYSA-N
MW606.71 g/mol
LogP8.82
Rot. Bonds12

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

2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667540) has the molecular formula C33H33F3N4O2S and a molecular weight of 606.71 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667540
Molecular FormulaC33H33F3N4O2S
Molecular Weight606.71 g/mol
Exact Mass606.23
IUPAC Name2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OC)c1
InChIInChI=1S/C33H33F3N4O2S/c1-5-7-17-40(18-8-6-2)25-11-9-23(30(19-25)41-4)10-12-26-13-14-27(43-26)15-16-29-28(22-39)31(24(20-37)21-38)42-32(29,3)33(34,35)36/h9-16,19H,5-8,17-18H2,1-4H3
InChIKeyQRTCHYZCNMLTIT-UHFFFAOYSA-N
XLogP8.82
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667540) is 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C=Cc2ccc(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)s2)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is QRTCHYZCNMLTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O2S/c1-5-7-17-40(18-8-6-2)25-11-9-23(30(19-25)41-4)10-12-26-13-14-27(43-26)15-16-29-28(22-39)31(24(20-37)21-38)42-32(29,3)33(34,35)36/h9-16,19H,5-8,17-18H2,1-4H3.
What are the key properties of 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 606.71 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[2-[5-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).