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

C15H12N2O2S — CID 1471704

IUPACethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C15H12N2O2S/c1-2-19-15(18)12-8-11(9-16)14(20)17-13(12)10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H,17,20)
InChIKeyQOLNBYNAHJUQKG-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.46
Rot. Bonds3

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

ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 1471704) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID1471704
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Nameethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C15H12N2O2S/c1-2-19-15(18)12-8-11(9-16)14(20)17-13(12)10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H,17,20)
InChIKeyQOLNBYNAHJUQKG-UHFFFAOYSA-N
XLogP3.46
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.46
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 ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate (CID 1471704) is ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(=S)[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is QOLNBYNAHJUQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-2-19-15(18)12-8-11(9-16)14(20)17-13(12)10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H,17,20).
What are the key properties of ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-phenyl-6-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 1471704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).