2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

C13H17N3O4S — CID 45292797

IUPAC2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCNC(=O)NC(=O)CSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-4-14-13(20)16-9(17)6-21-11-10(12(18)19)7(2)5-8(3)15-11/h5H,4,6H2,1-3H3,(H,18,19)(H2,14,16,17,20)
InChIKeyMDWMAKYBCLPZBS-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.33
Rot. Bonds5

About 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 45292797) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID45292797
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCNC(=O)NC(=O)CSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-4-14-13(20)16-9(17)6-21-11-10(12(18)19)7(2)5-8(3)15-11/h5H,4,6H2,1-3H3,(H,18,19)(H2,14,16,17,20)
InChIKeyMDWMAKYBCLPZBS-UHFFFAOYSA-N
XLogP1.33
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2673173
2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 55061386
4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 45292904
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60675395
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 106449560
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 79681818
2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60676413
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
CID 61359522

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (CID 45292797) is 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is CCNC(=O)NC(=O)CSc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is MDWMAKYBCLPZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-4-14-13(20)16-9(17)6-21-11-10(12(18)19)7(2)5-8(3)15-11/h5H,4,6H2,1-3H3,(H,18,19)(H2,14,16,17,20).
What are the key properties of 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 45292797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).