diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate

C21H20FNO4S — CID 2059915

IUPACdiethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccs1
InChIInChI=1S/C21H20FNO4S/c1-3-26-20(24)16-12-23(15-9-7-14(22)8-10-15)13-17(21(25)27-4-2)19(16)18-6-5-11-28-18/h5-13,19H,3-4H2,1-2H3
InChIKeyOBLPQMWQWGIONZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.39
Rot. Bonds6

About diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate

diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 2059915) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID2059915
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Namediethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccs1
InChIInChI=1S/C21H20FNO4S/c1-3-26-20(24)16-12-23(15-9-7-14(22)8-10-15)13-17(21(25)27-4-2)19(16)18-6-5-11-28-18/h5-13,19H,3-4H2,1-2H3
InChIKeyOBLPQMWQWGIONZ-UHFFFAOYSA-N
XLogP4.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate (CID 2059915) is diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccs1.
What is the InChIKey of diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OBLPQMWQWGIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-3-26-20(24)16-12-23(15-9-7-14(22)8-10-15)13-17(21(25)27-4-2)19(16)18-6-5-11-28-18/h5-13,19H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2059915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).