methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate

C16H14N2O2S — CID 683310

IUPACmethyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C16H14N2O2S/c1-3-12-14(16(19)20-2)13(10-7-5-4-6-8-10)11(9-17)15(21)18-12/h4-8H,3H2,1-2H3,(H,18,21)
InChIKeyIFKFPGMKZWAKND-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.63
Rot. Bonds3

About methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate

methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 683310) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID683310
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C16H14N2O2S/c1-3-12-14(16(19)20-2)13(10-7-5-4-6-8-10)11(9-17)15(21)18-12/h4-8H,3H2,1-2H3,(H,18,21)
InChIKeyIFKFPGMKZWAKND-UHFFFAOYSA-N
XLogP3.63
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate (CID 683310) is methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate is CCc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is IFKFPGMKZWAKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-3-12-14(16(19)20-2)13(10-7-5-4-6-8-10)11(9-17)15(21)18-12/h4-8H,3H2,1-2H3,(H,18,21).
What are the key properties of methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-ethyl-4-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 683310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).