ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate

C16H14N2O2S — CID 2743024

IUPACethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccccc2)c1C#N
InChIInChI=1S/C16H14N2O2S/c1-3-20-16(19)13-9-11(2)18-15(14(13)10-17)21-12-7-5-4-6-8-12/h4-9H,3H2,1-2H3
InChIKeyAMLDTLOMGKPZBE-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.59
Rot. Bonds4

About ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate

ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate (PubChem CID 2743024) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate
PubChem CID2743024
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Nameethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccccc2)c1C#N
InChIInChI=1S/C16H14N2O2S/c1-3-20-16(19)13-9-11(2)18-15(14(13)10-17)21-12-7-5-4-6-8-12/h4-9H,3H2,1-2H3
InChIKeyAMLDTLOMGKPZBE-UHFFFAOYSA-N
XLogP3.59
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate (CID 2743024) is ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate is CCOC(=O)c1cc(C)nc(Sc2ccccc2)c1C#N.
What is the InChIKey of ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate?
The InChIKey is AMLDTLOMGKPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-3-20-16(19)13-9-11(2)18-15(14(13)10-17)21-12-7-5-4-6-8-12/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate?
ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-methyl-2-phenylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 2743024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).