ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate

C23H19ClN2O2S — CID 5225788

IUPACethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-c2ccccc2Cl)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C23H19ClN2O2S/c1-3-28-23(27)15(2)29-22-19(14-25)18(16-9-5-4-6-10-16)13-21(26-22)17-11-7-8-12-20(17)24/h4-13,15H,3H2,1-2H3
InChIKeyKZCYXUCZZKKKIK-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.98
Rot. Bonds6

About ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate

ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate (PubChem CID 5225788) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate
PubChem CID5225788
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Nameethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-c2ccccc2Cl)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C23H19ClN2O2S/c1-3-28-23(27)15(2)29-22-19(14-25)18(16-9-5-4-6-10-16)13-21(26-22)17-11-7-8-12-20(17)24/h4-13,15H,3H2,1-2H3
InChIKeyKZCYXUCZZKKKIK-UHFFFAOYSA-N
XLogP5.98
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
Ethyl 4-{[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]thio}-3-oxobutanoate
CID 2216871
Ethyl 2-(3-cyano-6-phenyl-2-pyridylthio)propanoate
CID 3156284
Ethyl 4-[(3-cyano-4,6-diphenylpyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 4563714
Methyl 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydro-3-isoquinolinyl)sulfanyl]acetate
CID 5183901
2-[(2-Chlorobenzyl)sulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 755835
Ethyl {[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]thio}acetate
CID 1068812
Isopropyl 4-{[3-cyano-6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]sulfanyl}-3-oxobutanoate
CID 1721376

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate (CID 5225788) is ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(-c2ccccc2Cl)cc(-c2ccccc2)c1C#N.
What is the InChIKey of ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is KZCYXUCZZKKKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-3-28-23(27)15(2)29-22-19(14-25)18(16-9-5-4-6-10-16)13-21(26-22)17-11-7-8-12-20(17)24/h4-13,15H,3H2,1-2H3.
What are the key properties of ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate?
ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 422.94 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 5225788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).