ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate

C16H19NO2S — CID 864913

IUPACethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)[C@@H](CC)Sc1cc(C)c2ccccc2n1
InChIInChI=1S/C16H19NO2S/c1-4-14(16(18)19-5-2)20-15-10-11(3)12-8-6-7-9-13(12)17-15/h6-10,14H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyZELGTIJVGWSESA-CQSZACIVSA-N
MW289.40 g/mol
LogP3.98
Rot. Bonds5

About ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate

ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate (PubChem CID 864913) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate
PubChem CID864913
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)[C@@H](CC)Sc1cc(C)c2ccccc2n1
InChIInChI=1S/C16H19NO2S/c1-4-14(16(18)19-5-2)20-15-10-11(3)12-8-6-7-9-13(12)17-15/h6-10,14H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyZELGTIJVGWSESA-CQSZACIVSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301803
N-(3,5-dichlorophenyl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301827
ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate
CID 133355405
ethyl 2-[(4-methylquinolin-2-yl)amino]propanoate
CID 102436665
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
N-(2-methylpropyl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 46621109
(2R)-N-carbamoyl-3-methyl-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 41328404
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301909
(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid
CID 7454509
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
N-methyl-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2423564
N-(3,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanyl-2-phenylacetamide
CID 3385592

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate (CID 864913) is ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate is CCOC(=O)[C@@H](CC)Sc1cc(C)c2ccccc2n1.
What is the InChIKey of ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate?
The InChIKey is ZELGTIJVGWSESA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-14(16(18)19-5-2)20-15-10-11(3)12-8-6-7-9-13(12)17-15/h6-10,14H,4-5H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate?
ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate has a molecular weight of 289.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 864913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).