methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate

C14H16N2O4S — CID 2745669

IUPACmethyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate
SMILESC=CCSc1nc(C(OC)OC)c(C(=O)OC)cc1C#N
InChIInChI=1S/C14H16N2O4S/c1-5-6-21-12-9(8-15)7-10(13(17)18-2)11(16-12)14(19-3)20-4/h5,7,14H,1,6H2,2-4H3
InChIKeyHKHJUIMFZXKWHL-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.31
Rot. Bonds7

About methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate

methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate (PubChem CID 2745669) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate
PubChem CID2745669
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate
SMILESC=CCSc1nc(C(OC)OC)c(C(=O)OC)cc1C#N
InChIInChI=1S/C14H16N2O4S/c1-5-6-21-12-9(8-15)7-10(13(17)18-2)11(16-12)14(19-3)20-4/h5,7,14H,1,6H2,2-4H3
InChIKeyHKHJUIMFZXKWHL-UHFFFAOYSA-N
XLogP2.31
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate (CID 2745669) is methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate is C=CCSc1nc(C(OC)OC)c(C(=O)OC)cc1C#N.
What is the InChIKey of methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate?
The InChIKey is HKHJUIMFZXKWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-5-6-21-12-9(8-15)7-10(13(17)18-2)11(16-12)14(19-3)20-4/h5,7,14H,1,6H2,2-4H3.
What are the key properties of methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate?
methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-enylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2745669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).