1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid

C15H17NO4S — CID 139677422

IUPAC1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid
SMILESCCN1C(C)=C(C(=O)O)C(c2cccs2)C(C(=O)O)=C1C
InChIInChI=1S/C15H17NO4S/c1-4-16-8(2)11(14(17)18)13(10-6-5-7-21-10)12(9(16)3)15(19)20/h5-7,13H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQFMRYGFNMLWGSY-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.88
Rot. Bonds4

About 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid

1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 139677422) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid
PubChem CID139677422
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid
SMILESCCN1C(C)=C(C(=O)O)C(c2cccs2)C(C(=O)O)=C1C
InChIInChI=1S/C15H17NO4S/c1-4-16-8(2)11(14(17)18)13(10-6-5-7-21-10)12(9(16)3)15(19)20/h5-7,13H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQFMRYGFNMLWGSY-UHFFFAOYSA-N
XLogP2.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid (CID 139677422) is 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid is CCN1C(C)=C(C(=O)O)C(c2cccs2)C(C(=O)O)=C1C.
What is the InChIKey of 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is QFMRYGFNMLWGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-4-16-8(2)11(14(17)18)13(10-6-5-7-21-10)12(9(16)3)15(19)20/h5-7,13H,4H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid?
1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,6-dimethyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 139677422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).