benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate

C21H18N2O2S — CID 1450230

IUPACbenzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
SMILESCc1ccc(C)c2nc(SCC(=O)OCc3ccccc3)c(C#N)cc12
InChIInChI=1S/C21H18N2O2S/c1-14-8-9-15(2)20-18(14)10-17(11-22)21(23-20)26-13-19(24)25-12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3
InChIKeyBEFJSOXOBZXXIO-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.56
Rot. Bonds5

About benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate

benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate (PubChem CID 1450230) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
PubChem CID1450230
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Namebenzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
SMILESCc1ccc(C)c2nc(SCC(=O)OCc3ccccc3)c(C#N)cc12
InChIInChI=1S/C21H18N2O2S/c1-14-8-9-15(2)20-18(14)10-17(11-22)21(23-20)26-13-19(24)25-12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3
InChIKeyBEFJSOXOBZXXIO-UHFFFAOYSA-N
XLogP4.56
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate
CID 3207760
ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
CID 862895
benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
CID 3207578
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 1374606
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 1207153
N-(3-acetylphenyl)-2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 1450219
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1207152
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 1176859
5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1450176
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
N-(2-phenylethyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1176184
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 1450202

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate (CID 1450230) is benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate is Cc1ccc(C)c2nc(SCC(=O)OCc3ccccc3)c(C#N)cc12.
What is the InChIKey of benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate?
The InChIKey is BEFJSOXOBZXXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-8-9-15(2)20-18(14)10-17(11-22)21(23-20)26-13-19(24)25-12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3.
What are the key properties of benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate?
benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate has a molecular weight of 362.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 1450230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).