3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid

C23H20N2O4S — CID 53270216

IUPAC3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)O)c2C#N)c1OC
InChIInChI=1S/C23H20N2O4S/c1-28-20-10-6-9-16(22(20)29-2)17-13-19(15-7-4-3-5-8-15)25-23(18(17)14-24)30-12-11-21(26)27/h3-10,13H,11-12H2,1-2H3,(H,26,27)
InChIKeyUQVJLFMZPZPMJF-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.87
Rot. Bonds8

About 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 53270216) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID53270216
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
SMILESCOc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)O)c2C#N)c1OC
InChIInChI=1S/C23H20N2O4S/c1-28-20-10-6-9-16(22(20)29-2)17-13-19(15-7-4-3-5-8-15)25-23(18(17)14-24)30-12-11-21(26)27/h3-10,13H,11-12H2,1-2H3,(H,26,27)
InChIKeyUQVJLFMZPZPMJF-UHFFFAOYSA-N
XLogP4.87
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23861546
4-[3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23804293
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23833028
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23917236
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 23804287
4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile
CID 23861524
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294148
4-(2-methoxyphenyl)-2-(2-oxo-3-phenylpropyl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 158600689
3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylpropanamide
CID 23746094
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-4-ylbutanamide
CID 23914538
2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295671

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid (CID 53270216) is 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid is COc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)O)c2C#N)c1OC.
What is the InChIKey of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is UQVJLFMZPZPMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-28-20-10-6-9-16(22(20)29-2)17-13-19(15-7-4-3-5-8-15)25-23(18(17)14-24)30-12-11-21(26)27/h3-10,13H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid?
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 53270216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).