(E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one

C28H26N2O3S — CID 132603088

IUPAC(E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one
SMILESCCOc1ccc(N(c2ccc(OCC)cc2)c2ccc(/C=C/C(=O)c3cccnc3)s2)cc1
InChIInChI=1S/C28H26N2O3S/c1-3-32-24-11-7-22(8-12-24)30(23-9-13-25(14-10-23)33-4-2)28-18-16-26(34-28)15-17-27(31)21-6-5-19-29-20-21/h5-20H,3-4H2,1-2H3/b17-15+
InChIKeyYOPLWQCSJYPHOU-BMRADRMJSA-N
MW470.59 g/mol
LogP7.31
Rot. Bonds10

About (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one

(E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 132603088) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one
PubChem CID132603088
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name(E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one
SMILESCCOc1ccc(N(c2ccc(OCC)cc2)c2ccc(/C=C/C(=O)c3cccnc3)s2)cc1
InChIInChI=1S/C28H26N2O3S/c1-3-32-24-11-7-22(8-12-24)30(23-9-13-25(14-10-23)33-4-2)28-18-16-26(34-28)15-17-27(31)21-6-5-19-29-20-21/h5-20H,3-4H2,1-2H3/b17-15+
InChIKeyYOPLWQCSJYPHOU-BMRADRMJSA-N
XLogP7.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one (CID 132603088) is (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one is CCOc1ccc(N(c2ccc(OCC)cc2)c2ccc(/C=C/C(=O)c3cccnc3)s2)cc1.
What is the InChIKey of (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is YOPLWQCSJYPHOU-BMRADRMJSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-3-32-24-11-7-22(8-12-24)30(23-9-13-25(14-10-23)33-4-2)28-18-16-26(34-28)15-17-27(31)21-6-5-19-29-20-21/h5-20H,3-4H2,1-2H3/b17-15+.
What are the key properties of (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 470.59 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-ethoxy-N-(4-ethoxyphenyl)anilino)thiophen-2-yl]-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 132603088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).