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

C26H18N2O2S — CID 74218388

IUPAC2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(=O)O
InChIInChI=1S/C26H18N2O2S/c27-18-20(26(29)30)17-24-15-16-25(31-24)19-11-13-23(14-12-19)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-17H,(H,29,30)
InChIKeyKKQUCFHNVYLWDR-UHFFFAOYSA-N
MW422.51 g/mol
LogP6.88
Rot. Bonds6

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

2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 74218388) has the molecular formula C26H18N2O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID74218388
Molecular FormulaC26H18N2O2S
Molecular Weight422.51 g/mol
Exact Mass422.11
IUPAC Name2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(=O)O
InChIInChI=1S/C26H18N2O2S/c27-18-20(26(29)30)17-24-15-16-25(31-24)19-11-13-23(14-12-19)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-17H,(H,29,30)
InChIKeyKKQUCFHNVYLWDR-UHFFFAOYSA-N
XLogP6.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 56.88
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 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 74218388) is 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid is N#CC(=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(=O)O.
What is the InChIKey of 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KKQUCFHNVYLWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2S/c27-18-20(26(29)30)17-24-15-16-25(31-24)19-11-13-23(14-12-19)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-17H,(H,29,30).
What are the key properties of 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 422.51 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 74218388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).