methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate

C15H11FN2O2S — CID 1475695

IUPACmethyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nccc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C15H11FN2O2S/c1-20-14(19)9-21-15-13(8-17)12(6-7-18-15)10-2-4-11(16)5-3-10/h2-7H,9H2,1H3
InChIKeyVUUNDMXRJCZFSW-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 1475695) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID1475695
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Namemethyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nccc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C15H11FN2O2S/c1-20-14(19)9-21-15-13(8-17)12(6-7-18-15)10-2-4-11(16)5-3-10/h2-7H,9H2,1H3
InChIKeyVUUNDMXRJCZFSW-UHFFFAOYSA-N
XLogP3.02
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-(3-(4-Cyanophenyl)pyridin-4-ylthio)-2-methylpropanoic acid
CID 54767228
Ethyl 2-(3-cyano-6-pyridin-4-ylpyridin-2-yl)sulfanylacetate
CID 657961
2-[(2-Pyridinylthio)methyl]benzonitrile
CID 892312
2-[(3-Fluorophenyl)methylsulfanyl]-6-methyl-4-pyridin-3-ylpyridine-3-carbonitrile
CID 931521
Ethyl 4-(3-cyano-6-methyl-4-pyridin-3-ylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 2216919
2-[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
CID 1083227
US10266493, Example 2BBB
CID 54765666
US10266493, Example 2III
CID 54765832
US10266493, Example 2W
CID 54767732
US10266493, Example 2GG
CID 54767891
Ethyl {[3-cyano-4-(dimethylamino)pyridin-2-yl]sulfanyl}acetate
CID 900091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate (CID 1475695) is methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1nccc(-c2ccc(F)cc2)c1C#N.
What is the InChIKey of methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is VUUNDMXRJCZFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-20-14(19)9-21-15-13(8-17)12(6-7-18-15)10-2-4-11(16)5-3-10/h2-7H,9H2,1H3.
What are the key properties of methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 302.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1475695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).