methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C19H20N2O5S — CID 659973

IUPACmethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C19H20N2O5S/c1-4-26-14(22)10-27-18-13(9-20)15(12-7-5-11(2)6-8-12)16(17(23)21-18)19(24)25-3/h5-8,15-16H,4,10H2,1-3H3,(H,21,23)
InChIKeyMRGOIXJTSQMIPQ-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.03
Rot. Bonds6

About methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 659973) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID659973
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C19H20N2O5S/c1-4-26-14(22)10-27-18-13(9-20)15(12-7-5-11(2)6-8-12)16(17(23)21-18)19(24)25-3/h5-8,15-16H,4,10H2,1-3H3,(H,21,23)
InChIKeyMRGOIXJTSQMIPQ-UHFFFAOYSA-N
XLogP2.03
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 659973) is methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C(C(=O)OC)C(=O)N1.
What is the InChIKey of methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is MRGOIXJTSQMIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-4-26-14(22)10-27-18-13(9-20)15(12-7-5-11(2)6-8-12)16(17(23)21-18)19(24)25-3/h5-8,15-16H,4,10H2,1-3H3,(H,21,23).
What are the key properties of methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 659973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).