ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate

C19H17ClN2O2S — CID 1068812

IUPACethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H17ClN2O2S/c1-2-24-18(23)11-25-19-16(10-21)15(9-17(22-19)13-3-4-13)12-5-7-14(20)8-6-12/h5-9,13H,2-4,11H2,1H3
InChIKeyFQRACDDXLLPKFD-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.81
Rot. Bonds6

About ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 1068812) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate
PubChem CID1068812
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Nameethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H17ClN2O2S/c1-2-24-18(23)11-25-19-16(10-21)15(9-17(22-19)13-3-4-13)12-5-7-14(20)8-6-12/h5-9,13H,2-4,11H2,1H3
InChIKeyFQRACDDXLLPKFD-UHFFFAOYSA-N
XLogP4.81
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-({2-[(4-Chlorobenzyl)sulfonyl]ethyl}thio)-4,6-dimethylnicotinonitrile
CID 1160042
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
2-[[3-Cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]thio]acetic acid methyl ester
CID 655405
Ethyl 2-((3-cyano-4,6-dimethylpyridin-2-yl)thio)acetate
CID 684024
Ethyl 2-{[3-cyano-6-(2,4-dimethylphenyl)-4-phenylpyridin-2-YL]sulfanyl}acetate
CID 4332309
[(3-Cyano-6-cyclopropyl-4-phenyl-2-pyridinyl)thio]acetic acid
CID 765100
Ethyl {[3-cyano-6-cyclopropyl-4-(4-fluorophenyl)-2-pyridinyl]thio}acetate
CID 1069325
2-[6-(4-Chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridylthio]acetic acid
CID 1083208
Ethyl {[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 1083262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate (CID 1068812) is ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is FQRACDDXLLPKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-2-24-18(23)11-25-19-16(10-21)15(9-17(22-19)13-3-4-13)12-5-7-14(20)8-6-12/h5-9,13H,2-4,11H2,1H3.
What are the key properties of ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 372.88 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-chlorophenyl)-3-cyano-6-cyclopropyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1068812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).