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

C24H16N2O2S2 — CID 102471258

IUPAC(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)s1)C(=O)O
InChIInChI=1S/C24H16N2O2S2/c25-16-17(24(27)28)15-20-11-12-21(29-20)22-13-14-23(30-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b17-15+
InChIKeyFKOQXLUUHCJPKR-BMRADRMJSA-N
MW428.54 g/mol
LogP6.94
Rot. Bonds6

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

(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102471258) has the molecular formula C24H16N2O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102471258
Molecular FormulaC24H16N2O2S2
Molecular Weight428.54 g/mol
Exact Mass428.07
IUPAC Name(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)s1)C(=O)O
InChIInChI=1S/C24H16N2O2S2/c25-16-17(24(27)28)15-20-11-12-21(29-20)22-13-14-23(30-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b17-15+
InChIKeyFKOQXLUUHCJPKR-BMRADRMJSA-N
XLogP6.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 102471258) is (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is FKOQXLUUHCJPKR-BMRADRMJSA-N. The full InChI is InChI=1S/C24H16N2O2S2/c25-16-17(24(27)28)15-20-11-12-21(29-20)22-13-14-23(30-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b17-15+.
What are the key properties of (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 428.54 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102471258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).