diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate

C16H19NO4S — CID 758713

IUPACdiethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cccs1
InChIInChI=1S/C16H19NO4S/c1-4-20-15(18)11-9-17(3)10-12(16(19)21-5-2)14(11)13-7-6-8-22-13/h6-10,14H,4-5H2,1-3H3
InChIKeyHTNHTQJPGMHJON-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.67
Rot. Bonds5

About diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate

diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 758713) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID758713
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namediethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cccs1
InChIInChI=1S/C16H19NO4S/c1-4-20-15(18)11-9-17(3)10-12(16(19)21-5-2)14(11)13-7-6-8-22-13/h6-10,14H,4-5H2,1-3H3
InChIKeyHTNHTQJPGMHJON-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 2059915
diethyl 4-(3-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758718
ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 2807463
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 41095613
ethyl (6R)-8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 789668
ethyl (2R,5R)-2,7-dimethyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6975557
ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 142625518
ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 102421765
ethyl 5-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 171982778
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
ethyl (5R)-7-methyl-2,4-dioxo-5-thiophen-2-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1230172

Frequently Asked Questions

What is the IUPAC name of diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate (CID 758713) is diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1cccs1.
What is the InChIKey of diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is HTNHTQJPGMHJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-20-15(18)11-9-17(3)10-12(16(19)21-5-2)14(11)13-7-6-8-22-13/h6-10,14H,4-5H2,1-3H3.
What are the key properties of diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate?
diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 758713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).