1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid

C18H23NO4S — CID 67937542

IUPAC1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid
SMILESCCN1C(C)=C(C(=O)O)C(CC)(c2ccsc2C)C(C(=O)O)=C1C
InChIInChI=1S/C18H23NO4S/c1-6-18(13-8-9-24-12(13)5)14(16(20)21)10(3)19(7-2)11(4)15(18)17(22)23/h8-9H,6-7H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyBYXCBRAITDXGPG-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.76
Rot. Bonds5

About 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid

1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid (PubChem CID 67937542) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid
PubChem CID67937542
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid
SMILESCCN1C(C)=C(C(=O)O)C(CC)(c2ccsc2C)C(C(=O)O)=C1C
InChIInChI=1S/C18H23NO4S/c1-6-18(13-8-9-24-12(13)5)14(16(20)21)10(3)19(7-2)11(4)15(18)17(22)23/h8-9H,6-7H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyBYXCBRAITDXGPG-UHFFFAOYSA-N
XLogP3.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid (CID 67937542) is 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid is CCN1C(C)=C(C(=O)O)C(CC)(c2ccsc2C)C(C(=O)O)=C1C.
What is the InChIKey of 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid?
The InChIKey is BYXCBRAITDXGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-6-18(13-8-9-24-12(13)5)14(16(20)21)10(3)19(7-2)11(4)15(18)17(22)23/h8-9H,6-7H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid?
1,4-diethyl-2,6-dimethyl-4-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid has a molecular weight of 349.45 g/mol, XLogP of 3.76, 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-(2-methylthiophen-3-yl)pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67937542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).