4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid

C13H18N2O3S — CID 115730415

IUPAC4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid
SMILESCCSCCC(C)NC(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-3-19-7-5-9(2)15-12(16)10-4-6-14-11(8-10)13(17)18/h4,6,8-9H,3,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUQKFLTWERODIJM-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.04
Rot. Bonds7

About 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid

4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 115730415) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID115730415
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid
SMILESCCSCCC(C)NC(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-3-19-7-5-9(2)15-12(16)10-4-6-14-11(8-10)13(17)18/h4,6,8-9H,3,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUQKFLTWERODIJM-UHFFFAOYSA-N
XLogP2.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpentan-3-ylcarbamoyl)pyridine-2-carboxylic acid
CID 113263127
4-[4-(4-propan-2-yloxyphenyl)butan-2-ylcarbamoyl]pyridine-2-carboxylic acid
CID 119180775
N-(4-ethylsulfanylbutan-2-yl)-5-iodothiophene-3-carboxamide
CID 115662170
4-N-butan-2-yl-2-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078600
4-(1-phenylethylcarbamoyl)pyridine-2-carboxylic acid
CID 115730036
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 113245327
2-bromo-N-butan-2-ylpyridine-4-carboxamide
CID 103751691
2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid
CID 122056379
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107036007
4-N-butan-2-yl-2-N-(3,4-dichlorophenyl)pyridine-2,4-dicarboxamide
CID 109080107
4-N-butan-2-yl-2-N-(4-chloro-2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109080050
N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide
CID 113245328

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid (CID 115730415) is 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid is CCSCCC(C)NC(=O)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is UQKFLTWERODIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-19-7-5-9(2)15-12(16)10-4-6-14-11(8-10)13(17)18/h4,6,8-9H,3,5,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid?
4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 115730415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).