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

C18H20N2O3S — CID 648366

IUPACmethyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C18H20N2O3S/c1-4-9-24-17-13(10-19)14(12-8-6-5-7-11(12)2)15(16(21)20-17)18(22)23-3/h5-8,14-15H,4,9H2,1-3H3,(H,20,21)
InChIKeyFCGYZQQVQOIDPU-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.88
Rot. Bonds5

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

methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 648366) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID648366
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C18H20N2O3S/c1-4-9-24-17-13(10-19)14(12-8-6-5-7-11(12)2)15(16(21)20-17)18(22)23-3/h5-8,14-15H,4,9H2,1-3H3,(H,20,21)
InChIKeyFCGYZQQVQOIDPU-UHFFFAOYSA-N
XLogP2.88
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.88
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-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 648366) is methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OC)C(=O)N1.
What is the InChIKey of methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is FCGYZQQVQOIDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-4-9-24-17-13(10-19)14(12-8-6-5-7-11(12)2)15(16(21)20-17)18(22)23-3/h5-8,14-15H,4,9H2,1-3H3,(H,20,21).
What are the key properties of methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(2-methylphenyl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 648366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).