methyl 2-phenacylsulfanylpyridine-4-carboxylate

C15H13NO3S — CID 902057

IUPACmethyl 2-phenacylsulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(SCC(=O)c2ccccc2)c1
InChIInChI=1S/C15H13NO3S/c1-19-15(18)12-7-8-16-14(9-12)20-10-13(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyWZWNLIXNJJNVBQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-phenacylsulfanylpyridine-4-carboxylate

methyl 2-phenacylsulfanylpyridine-4-carboxylate (PubChem CID 902057) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-phenacylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenacylsulfanylpyridine-4-carboxylate
PubChem CID902057
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Namemethyl 2-phenacylsulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(SCC(=O)c2ccccc2)c1
InChIInChI=1S/C15H13NO3S/c1-19-15(18)12-7-8-16-14(9-12)20-10-13(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyWZWNLIXNJJNVBQ-UHFFFAOYSA-N
XLogP2.84
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenacylsulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 2-phenacylsulfanylpyridine-4-carboxylate (CID 902057) is methyl 2-phenacylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-phenacylsulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-phenacylsulfanylpyridine-4-carboxylate is COC(=O)c1ccnc(SCC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-phenacylsulfanylpyridine-4-carboxylate?
The InChIKey is WZWNLIXNJJNVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-15(18)12-7-8-16-14(9-12)20-10-13(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 2-phenacylsulfanylpyridine-4-carboxylate?
methyl 2-phenacylsulfanylpyridine-4-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenacylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 902057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).