ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate

C16H19NO2S — CID 862895

IUPACethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2c(C)ccc(C)c2cc1C
InChIInChI=1S/C16H19NO2S/c1-5-19-14(18)9-20-16-12(4)8-13-10(2)6-7-11(3)15(13)17-16/h6-8H,5,9H2,1-4H3
InChIKeyPRHVPCBRCQTBIT-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.82
Rot. Bonds4

About ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate

ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate (PubChem CID 862895) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
PubChem CID862895
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2c(C)ccc(C)c2cc1C
InChIInChI=1S/C16H19NO2S/c1-5-19-14(18)9-20-16-12(4)8-13-10(2)6-7-11(3)15(13)17-16/h6-8H,5,9H2,1-4H3
InChIKeyPRHVPCBRCQTBIT-UHFFFAOYSA-N
XLogP3.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
CID 1450230
N-(4-methylphenyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1169552
N-(2,6-dimethylphenyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1169549
ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate
CID 3189717
N-(2-phenylethyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1176184
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
CID 1169557
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid
CID 43618238
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 71296297
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1207152
N'-[2-(3-ethyl-5,8-dimethylquinolin-2-yl)sulfanylacetyl]furan-2-carbohydrazide
CID 3208186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate (CID 862895) is ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2c(C)ccc(C)c2cc1C.
What is the InChIKey of ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate?
The InChIKey is PRHVPCBRCQTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-5-19-14(18)9-20-16-12(4)8-13-10(2)6-7-11(3)15(13)17-16/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate?
ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate has a molecular weight of 289.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 862895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).