methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate

C14H14N2O2S — CID 64566022

IUPACmethyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CSc1cnccn1)c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)12(11-5-3-2-4-6-11)10-19-13-9-15-7-8-16-13/h2-9,12H,10H2,1H3
InChIKeyVDRWWHCNNRCOTN-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.53
Rot. Bonds5

About methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate

methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate (PubChem CID 64566022) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate
PubChem CID64566022
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CSc1cnccn1)c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)12(11-5-3-2-4-6-11)10-19-13-9-15-7-8-16-13/h2-9,12H,10H2,1H3
InChIKeyVDRWWHCNNRCOTN-UHFFFAOYSA-N
XLogP2.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
CID 64566635
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
2-phenyl-3-pyridin-2-ylsulfanylpropanehydrazide
CID 64561520
ethyl 2-methyl-3-pyrazin-2-ylsulfanylpropanoate
CID 63381166
methyl 3-phenoxy-2-pyridin-4-ylpropanoate
CID 117246578
1-(2-methoxyphenyl)-2-pyrazin-2-ylsulfanylethanamine
CID 64628426
methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate
CID 116694735
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-phenyl-2-(pyrazine-2-carbonylamino)acetate
CID 12580941
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
1-phenyl-2-pyrazin-2-ylsulfanylethanone
CID 63381108
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate?
The IUPAC name of methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate (CID 64566022) is methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate is COC(=O)C(CSc1cnccn1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate?
The InChIKey is VDRWWHCNNRCOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-14(17)12(11-5-3-2-4-6-11)10-19-13-9-15-7-8-16-13/h2-9,12H,10H2,1H3.
What are the key properties of methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate?
methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate has a molecular weight of 274.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate is sourced from PubChem (CID 64566022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).