[2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C11H14N2O3S — CID 2099420

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(C)C
InChIInChI=1S/C11H14N2O3S/c1-13(2)9(14)7-16-11(15)8-5-4-6-12-10(8)17-3/h4-6H,7H2,1-3H3
InChIKeyIDNJSODRHGOGBN-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.05
Rot. Bonds4

About [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2099420) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2099420
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(C)C
InChIInChI=1S/C11H14N2O3S/c1-13(2)9(14)7-16-11(15)8-5-4-6-12-10(8)17-3/h4-6H,7H2,1-3H3
InChIKeyIDNJSODRHGOGBN-UHFFFAOYSA-N
XLogP1.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl Nicotinate
CID 69188
Nicametate
CID 71650
Butyl nicotinate
CID 81353
2-(Propylthio)nicotinic acid
CID 2774526
Nicotinic acid, pentyl ester
CID 348507
2-(Pentylthio)nicotinic acid
CID 2774528
Propyl nicotinate
CID 24331
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
2-(Allylthio)nicotinic acid
CID 1810568
2-(Methylthio)nicotinic acid
CID 262400
2-(Ethylthio)nicotinic acid
CID 591734
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2099420) is [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is IDNJSODRHGOGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-13(2)9(14)7-16-11(15)8-5-4-6-12-10(8)17-3/h4-6H,7H2,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2099420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).