benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate

C21H18N2O2S — CID 3207578

IUPACbenzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
SMILESCCc1ccc2nc(SCC(=O)OCc3ccccc3)c(C#N)cc2c1
InChIInChI=1S/C21H18N2O2S/c1-2-15-8-9-19-17(10-15)11-18(12-22)21(23-19)26-14-20(24)25-13-16-6-4-3-5-7-16/h3-11H,2,13-14H2,1H3
InChIKeyOWAYUNFGRURPIO-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.50
Rot. Bonds6

About benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate

benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate (PubChem CID 3207578) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
PubChem CID3207578
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Namebenzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
SMILESCCc1ccc2nc(SCC(=O)OCc3ccccc3)c(C#N)cc2c1
InChIInChI=1S/C21H18N2O2S/c1-2-15-8-9-19-17(10-15)11-18(12-22)21(23-19)26-14-20(24)25-13-16-6-4-3-5-7-16/h3-11H,2,13-14H2,1H3
InChIKeyOWAYUNFGRURPIO-UHFFFAOYSA-N
XLogP4.50
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.50
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
benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
CID 1450230
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603
6-ethyl-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinoline-3-carbonitrile
CID 3207576
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetamide
CID 865483
cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 1156778
6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
CID 865643
benzyl 2-quinolin-2-ylsulfanylacetate
CID 27240915
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate (CID 3207578) is benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate is CCc1ccc2nc(SCC(=O)OCc3ccccc3)c(C#N)cc2c1.
What is the InChIKey of benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate?
The InChIKey is OWAYUNFGRURPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-2-15-8-9-19-17(10-15)11-18(12-22)21(23-19)26-14-20(24)25-13-16-6-4-3-5-7-16/h3-11H,2,13-14H2,1H3.
What are the key properties of benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate?
benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate has a molecular weight of 362.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 3207578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).