ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate

C23H20N2O3S — CID 1076780

IUPACethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N
InChIInChI=1S/C23H20N2O3S/c1-3-28-22(26)15-29-23-19(14-24)18(17-11-7-8-12-21(17)27-2)13-20(25-23)16-9-5-4-6-10-16/h4-13H,3,15H2,1-2H3
InChIKeyBQDOKPSLDBXKBA-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.95
Rot. Bonds7

About ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 1076780) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate
PubChem CID1076780
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Nameethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N
InChIInChI=1S/C23H20N2O3S/c1-3-28-22(26)15-29-23-19(14-24)18(17-11-7-8-12-21(17)27-2)13-20(25-23)16-9-5-4-6-10-16/h4-13H,3,15H2,1-2H3
InChIKeyBQDOKPSLDBXKBA-UHFFFAOYSA-N
XLogP4.95
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate with MolForge

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Related Compounds

2-(3-Cyano-4-(2-methoxyphenyl)-6-phenyl-pyridin-2-yl)sulfanylethanoic acid
CID 1049793
{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
6-(4-Methoxyphenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 697592
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
[4-(4-Chloro-phenyl)-3-cyano-6-(4-methoxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid
CID 1147343
Phenyl {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetate
CID 755826
2-{[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
CID 3330912
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
(3-Cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetic acid ethyl ester
CID 651177
(3-Cyano-7-ethoxy-quinolin-2-ylsulfanyl)-acetic acid methyl ester
CID 656128
(3-Cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetic acid methyl ester
CID 656385
Ethyl 2-[6-(1,3-benzodioxol-5-yl)-3-cyanopyridin-2-yl]sulfanylacetate
CID 660388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate (CID 1076780) is ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is BQDOKPSLDBXKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-3-28-22(26)15-29-23-19(14-24)18(17-11-7-8-12-21(17)27-2)13-20(25-23)16-9-5-4-6-10-16/h4-13H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 404.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1076780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).