ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate

C16H14ClFN2O2S — CID 171524428

IUPACethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=C(c1cccc(Cl)c1F)c1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C16H14ClFN2O2S/c1-4-22-15(21)11-8-19-16(23-3)20-14(11)9(2)10-6-5-7-12(17)13(10)18/h5-8H,2,4H2,1,3H3
InChIKeyJFBRIEPBMPIRPV-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.23
Rot. Bonds5

About ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 171524428) has the molecular formula C16H14ClFN2O2S and a molecular weight of 352.82 g/mol. Its IUPAC name is ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID171524428
Molecular FormulaC16H14ClFN2O2S
Molecular Weight352.82 g/mol
Exact Mass352.04
IUPAC Nameethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESC=C(c1cccc(Cl)c1F)c1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C16H14ClFN2O2S/c1-4-22-15(21)11-8-19-16(23-3)20-14(11)9(2)10-6-5-7-12(17)13(10)18/h5-8H,2,4H2,1,3H3
InChIKeyJFBRIEPBMPIRPV-UHFFFAOYSA-N
XLogP4.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524369
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CID 71224238
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
ethyl 2-methylsulfanyl-4-(pyrazine-2-carbonyl)pyrimidine-5-carboxylate
CID 71224266
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
CID 4561647
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 171524428) is ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate is C=C(c1cccc(Cl)c1F)c1nc(SC)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is JFBRIEPBMPIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2S/c1-4-22-15(21)11-8-19-16(23-3)20-14(11)9(2)10-6-5-7-12(17)13(10)18/h5-8H,2,4H2,1,3H3.
What are the key properties of ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 171524428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).