2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid

C21H16N2O3S — CID 1049793

IUPAC2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)O)c1C#N
InChIInChI=1S/C21H16N2O3S/c1-26-19-10-6-5-9-15(19)16-11-18(14-7-3-2-4-8-14)23-21(17(16)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)
InChIKeyHXHZNFAFHFRUIE-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.47
Rot. Bonds6

About 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1049793) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1049793
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)O)c1C#N
InChIInChI=1S/C21H16N2O3S/c1-26-19-10-6-5-9-15(19)16-11-18(14-7-3-2-4-8-14)23-21(17(16)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)
InChIKeyHXHZNFAFHFRUIE-UHFFFAOYSA-N
XLogP4.47
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
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
(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-acetic acid phenyl ester
CID 755826
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
6-(4-Methoxyphenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 697592
2-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]sulfanyl}-6-phenylnicotinonitrile
CID 979025
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1023309
2-{[3-Cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}acetamide
CID 1049199

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid (CID 1049793) is 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid is COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)O)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is HXHZNFAFHFRUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-26-19-10-6-5-9-15(19)16-11-18(14-7-3-2-4-8-14)23-21(17(16)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25).
What are the key properties of 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 376.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1049793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).