3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile

C28H28FN3S — CID 145460814

IUPAC3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile
SMILESC=CC(C/C=C/c1ccc(F)cc1)C(NC(=C)N(C)C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C28H28FN3S/c1-5-23(10-6-8-21-12-14-26(29)15-13-21)28(31-20(2)32(3)4)27-17-25(19-33-27)24-11-7-9-22(16-24)18-30/h5-9,11-17,19,23,28,31H,1-2,10H2,3-4H3/b8-6+
InChIKeyLZRBPSPXIVXVDZ-SOFGYWHQSA-N
MW457.62 g/mol
LogP7.00
Rot. Bonds10

About 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile

3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile (PubChem CID 145460814) has the molecular formula C28H28FN3S and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile
PubChem CID145460814
Molecular FormulaC28H28FN3S
Molecular Weight457.62 g/mol
Exact Mass457.20
IUPAC Name3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile
SMILESC=CC(C/C=C/c1ccc(F)cc1)C(NC(=C)N(C)C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C28H28FN3S/c1-5-23(10-6-8-21-12-14-26(29)15-13-21)28(31-20(2)32(3)4)27-17-25(19-33-27)24-11-7-9-22(16-24)18-30/h5-9,11-17,19,23,28,31H,1-2,10H2,3-4H3/b8-6+
InChIKeyLZRBPSPXIVXVDZ-SOFGYWHQSA-N
XLogP7.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile (CID 145460814) is 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile is C=CC(C/C=C/c1ccc(F)cc1)C(NC(=C)N(C)C)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile?
The InChIKey is LZRBPSPXIVXVDZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H28FN3S/c1-5-23(10-6-8-21-12-14-26(29)15-13-21)28(31-20(2)32(3)4)27-17-25(19-33-27)24-11-7-9-22(16-24)18-30/h5-9,11-17,19,23,28,31H,1-2,10H2,3-4H3/b8-6+.
What are the key properties of 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile?
3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile has a molecular weight of 457.62 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 145460814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).