methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate

C15H14N2O3S — CID 660054

IUPACmethyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1
InChIInChI=1S/C15H14N2O3S/c1-20-15(19)12-11(9-6-4-3-5-7-9)10(8-16)14(21-2)17-13(12)18/h3-7,11-12H,1-2H3,(H,17,18)
InChIKeyZIARVQKRSMDQFD-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.79
Rot. Bonds3

About methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 660054) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID660054
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namemethyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1
InChIInChI=1S/C15H14N2O3S/c1-20-15(19)12-11(9-6-4-3-5-7-9)10(8-16)14(21-2)17-13(12)18/h3-7,11-12H,1-2H3,(H,17,18)
InChIKeyZIARVQKRSMDQFD-UHFFFAOYSA-N
XLogP1.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 660054) is methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SC)=C(C#N)C1c1ccccc1.
What is the InChIKey of methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is ZIARVQKRSMDQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-20-15(19)12-11(9-6-4-3-5-7-9)10(8-16)14(21-2)17-13(12)18/h3-7,11-12H,1-2H3,(H,17,18).
What are the key properties of methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-methylsulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 660054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).