2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C16H22N2O3S — CID 2471366

IUPAC2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCN(C(=O)CSc1ncccc1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H22N2O3S/c1-2-18(12-7-4-3-5-8-12)14(19)11-22-15-13(16(20)21)9-6-10-17-15/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,20,21)
InChIKeyAZQBBJFSQBARRS-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.05
Rot. Bonds6

About 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2471366) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID2471366
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCN(C(=O)CSc1ncccc1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H22N2O3S/c1-2-18(12-7-4-3-5-8-12)14(19)11-22-15-13(16(20)21)9-6-10-17-15/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,20,21)
InChIKeyAZQBBJFSQBARRS-UHFFFAOYSA-N
XLogP3.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 2471366) is 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CCN(C(=O)CSc1ncccc1C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is AZQBBJFSQBARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-2-18(12-7-4-3-5-8-12)14(19)11-22-15-13(16(20)21)9-6-10-17-15/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,20,21).
What are the key properties of 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2471366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).