1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid

C17H21NO4S — CID 68522488

IUPAC1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid
SMILESCCN1C(C)=C(C(=O)O)C(CC)(c2ccsc2)C(C(=O)O)=C1C
InChIInChI=1S/C17H21NO4S/c1-5-17(12-7-8-23-9-12)13(15(19)20)10(3)18(6-2)11(4)14(17)16(21)22/h7-9H,5-6H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyTUVUTIASPTVJSG-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.45
Rot. Bonds5

About 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid

1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid (PubChem CID 68522488) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid
PubChem CID68522488
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid
SMILESCCN1C(C)=C(C(=O)O)C(CC)(c2ccsc2)C(C(=O)O)=C1C
InChIInChI=1S/C17H21NO4S/c1-5-17(12-7-8-23-9-12)13(15(19)20)10(3)18(6-2)11(4)14(17)16(21)22/h7-9H,5-6H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyTUVUTIASPTVJSG-UHFFFAOYSA-N
XLogP3.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 1,2,6-trimethyl-4-(3-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 623928
Dimethyl 1,2,6-trimethyl-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 621599
2,6-Dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100028
5-Methoxycarbonyl-2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 67842666
1,4-Diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid
CID 67937542
1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylic acid
CID 117653674
methyl 5-(formyloxymethyl)-1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3-carboxylate
CID 117660921
1,2,6-trimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid
CID 139677404
1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid
CID 139677422
methyl 5-acetyl-1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3-carboxylate
CID 145580994

Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid?
The IUPAC name of 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid (CID 68522488) is 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid is CCN1C(C)=C(C(=O)O)C(CC)(c2ccsc2)C(C(=O)O)=C1C.
What is the InChIKey of 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid?
The InChIKey is TUVUTIASPTVJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-17(12-7-8-23-9-12)13(15(19)20)10(3)18(6-2)11(4)14(17)16(21)22/h7-9H,5-6H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid?
1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-2,6-dimethyl-4-thiophen-3-ylpyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 68522488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).