5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid

C16H25NO4S — CID 67856811

IUPAC5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N(CCSCC)C(C)=C(C(=O)O)C1C
InChIInChI=1S/C16H25NO4S/c1-6-21-16(20)14-10(3)13(15(18)19)11(4)17(12(14)5)8-9-22-7-2/h10H,6-9H2,1-5H3,(H,18,19)
InChIKeyQRBIKIAQQDTWLW-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.89
Rot. Bonds7

About 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid

5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid (PubChem CID 67856811) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid
PubChem CID67856811
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N(CCSCC)C(C)=C(C(=O)O)C1C
InChIInChI=1S/C16H25NO4S/c1-6-21-16(20)14-10(3)13(15(18)19)11(4)17(12(14)5)8-9-22-7-2/h10H,6-9H2,1-5H3,(H,18,19)
InChIKeyQRBIKIAQQDTWLW-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
CID 135044119
CID 135044119
3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743054
ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645461
ethyl 5-ethyl-1,2,6-trimethyl-4-phenyl-2H-pyridine-3-carboxylate
CID 170528718
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 102046004
ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate
CID 51579700
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid (CID 67856811) is 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid is CCOC(=O)C1=C(C)N(CCSCC)C(C)=C(C(=O)O)C1C.
What is the InChIKey of 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid?
The InChIKey is QRBIKIAQQDTWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-6-21-16(20)14-10(3)13(15(18)19)11(4)17(12(14)5)8-9-22-7-2/h10H,6-9H2,1-5H3,(H,18,19).
What are the key properties of 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid?
5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid has a molecular weight of 327.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67856811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).