(E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid

C28H20N2O2S — CID 11583201

IUPAC(E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(=O)O
InChIInChI=1S/C28H20N2O2S/c29-20-22(28(31)32)19-27-18-17-26(33-27)16-13-21-11-14-25(15-12-21)30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H,31,32)/b16-13+,22-19+
InChIKeyGFEOIXQQLXAANX-IJBSNVCRSA-N
MW448.55 g/mol
LogP7.38
Rot. Bonds7

About (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 11583201) has the molecular formula C28H20N2O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID11583201
Molecular FormulaC28H20N2O2S
Molecular Weight448.55 g/mol
Exact Mass448.12
IUPAC Name(E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(=O)O
InChIInChI=1S/C28H20N2O2S/c29-20-22(28(31)32)19-27-18-17-26(33-27)16-13-21-11-14-25(15-12-21)30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H,31,32)/b16-13+,22-19+
InChIKeyGFEOIXQQLXAANX-IJBSNVCRSA-N
XLogP7.38
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid (CID 11583201) is (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GFEOIXQQLXAANX-IJBSNVCRSA-N. The full InChI is InChI=1S/C28H20N2O2S/c29-20-22(28(31)32)19-27-18-17-26(33-27)16-13-21-11-14-25(15-12-21)30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H,31,32)/b16-13+,22-19+.
What are the key properties of (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 448.55 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 11583201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).