benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate

C21H18N2O2S — CID 3207760

IUPACbenzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate
SMILESCc1ccc2cc(C#N)c(SCC(=O)OCc3ccccc3)nc2c1C
InChIInChI=1S/C21H18N2O2S/c1-14-8-9-17-10-18(11-22)21(23-20(17)15(14)2)26-13-19(24)25-12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3
InChIKeyFMAYWHWQMPNKOC-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.56
Rot. Bonds5

About benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate

benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate (PubChem CID 3207760) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate
PubChem CID3207760
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Namebenzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate
SMILESCc1ccc2cc(C#N)c(SCC(=O)OCc3ccccc3)nc2c1C
InChIInChI=1S/C21H18N2O2S/c1-14-8-9-17-10-18(11-22)21(23-20(17)15(14)2)26-13-19(24)25-12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3
InChIKeyFMAYWHWQMPNKOC-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-5,8-dimethylquinolin-2-yl)sulfanylacetate
CID 1450230
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 3207699
benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
CID 3207578
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3207702
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 3207714
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 865131
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile
CID 3207674
8-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865136
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate?
The IUPAC name of benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate (CID 3207760) is benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate is Cc1ccc2cc(C#N)c(SCC(=O)OCc3ccccc3)nc2c1C.
What is the InChIKey of benzyl 2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanylacetate?
The InChIKey is FMAYWHWQMPNKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-8-9-17-10-18(11-22)21(23-20(17)15(14)2)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-7,8-dimethylquinolin-2-yl)sulfanylacetate?
benzyl 2-(3-cyano-7,8-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-7,8-dimethylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 3207760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).