5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

C12H17N3O3S — CID 114234240

IUPAC5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESCCN(CC)C(=O)CSc1cc(C(=O)O)c(N)cn1
InChIInChI=1S/C12H17N3O3S/c1-3-15(4-2)11(16)7-19-10-5-8(12(17)18)9(13)6-14-10/h5-6H,3-4,7,13H2,1-2H3,(H,17,18)
InChIKeyRPUABZAOHOIKBY-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.32
Rot. Bonds6

About 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 114234240) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
PubChem CID114234240
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESCCN(CC)C(=O)CSc1cc(C(=O)O)c(N)cn1
InChIInChI=1S/C12H17N3O3S/c1-3-15(4-2)11(16)7-19-10-5-8(12(17)18)9(13)6-14-10/h5-6H,3-4,7,13H2,1-2H3,(H,17,18)
InChIKeyRPUABZAOHOIKBY-UHFFFAOYSA-N
XLogP1.32
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-4-carboxylate
CID 114090864
2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-N,N-diethylacetamide
CID 114235096
4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 114233075
2-[(5-amino-2-pyridinyl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 43300945
2-(2-amino-4,5-difluorophenyl)sulfanyl-N,N-diethylacetamide
CID 112751943
2-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-N,N-diethylacetamide
CID 114235242
N-benzyl-N-ethyl-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007805
2-(2-amino-4-iodophenyl)sulfanyl-N,N-diethylacetamide
CID 114233313
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
CID 43306118
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
CID 3640790
5-amino-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]pyridine-4-carboxylic acid
CID 114090177
2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide
CID 114233327

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (CID 114234240) is 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is CCN(CC)C(=O)CSc1cc(C(=O)O)c(N)cn1.
What is the InChIKey of 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is RPUABZAOHOIKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-15(4-2)11(16)7-19-10-5-8(12(17)18)9(13)6-14-10/h5-6H,3-4,7,13H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 114234240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).