2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid

C12H16N2O3S — CID 122056379

IUPAC2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid
SMILESCCSCCCNC(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C12H16N2O3S/c1-2-18-7-3-5-14-11(15)10-8-9(12(16)17)4-6-13-10/h4,6,8H,2-3,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySHNVKXFUFBMBPI-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.65
Rot. Bonds7

About 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid

2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid (PubChem CID 122056379) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid
PubChem CID122056379
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid
SMILESCCSCCCNC(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C12H16N2O3S/c1-2-18-7-3-5-14-11(15)10-8-9(12(16)17)4-6-13-10/h4,6,8H,2-3,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySHNVKXFUFBMBPI-UHFFFAOYSA-N
XLogP1.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.65
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

2-(butylcarbamoyl)pyridine-4-carboxylic acid
CID 122055000
2-(2-butoxyethylcarbamoyl)pyridine-4-carboxylic acid
CID 122055349
4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 115730415
2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid
CID 122055052
2-[(2-hydroxy-2-methylpentyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055666
2-N-butyl-4-N-(3-methoxypropyl)pyridine-2,4-dicarboxamide
CID 109079380
2-N-butyl-4-N-(2-methoxyethyl)pyridine-2,4-dicarboxamide
CID 109079379
2-(3-cyclohexyloxypropylcarbamoyl)pyridine-4-carboxylic acid
CID 122055071
4-N-[3-(dimethylamino)propyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109083911
2-N-(2-methoxyethyl)-4-N-pentylpyridine-2,4-dicarboxamide
CID 109082372
4-(4-ethylpiperazine-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109084444
2-[3-(oxan-4-yloxy)propylcarbamoyl]pyridine-4-carboxylic acid
CID 122055811

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid (CID 122056379) is 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid is CCSCCCNC(=O)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid?
The InChIKey is SHNVKXFUFBMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-18-7-3-5-14-11(15)10-8-9(12(16)17)4-6-13-10/h4,6,8H,2-3,5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid?
2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 122056379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).