ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate

C16H14FNO3S — CID 91377255

IUPACethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(Sc2ccc(F)cc2)cn1
InChIInChI=1S/C16H14FNO3S/c1-2-21-16(20)15(19)9-12-5-8-14(10-18-12)22-13-6-3-11(17)4-7-13/h3-8,10H,2,9H2,1H3
InChIKeySKWDJAAOFOCLGG-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.05
Rot. Bonds6

About ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate

ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate (PubChem CID 91377255) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate
PubChem CID91377255
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Nameethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(Sc2ccc(F)cc2)cn1
InChIInChI=1S/C16H14FNO3S/c1-2-21-16(20)15(19)9-12-5-8-14(10-18-12)22-13-6-3-11(17)4-7-13/h3-8,10H,2,9H2,1H3
InChIKeySKWDJAAOFOCLGG-UHFFFAOYSA-N
XLogP3.05
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
CID 91146657
ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate
CID 91557199
ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate
CID 91135890
ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate
CID 90719592
5-(4-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 115491187
(1S)-1-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]propan-1-ol
CID 113355452
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
CID 18370505
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
2-(5-ethylsulfanyl-2-pyridinyl)acetic acid
CID 145231908
ethyl 2,4-dioxopentanoate;(4-fluorophenyl)hydrazine
CID 161038157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate (CID 91377255) is ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1ccc(Sc2ccc(F)cc2)cn1.
What is the InChIKey of ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate?
The InChIKey is SKWDJAAOFOCLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c1-2-21-16(20)15(19)9-12-5-8-14(10-18-12)22-13-6-3-11(17)4-7-13/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate?
ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate has a molecular weight of 319.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate is sourced from PubChem (CID 91377255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).