methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate

C20H19NO3S — CID 3578607

IUPACmethyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(SC)N(c2ccccc2)C(c2ccccc2)CC1=O
InChIInChI=1S/C20H19NO3S/c1-24-20(23)18-17(22)13-16(14-9-5-3-6-10-14)21(19(18)25-2)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3
InChIKeyYJQAUBWMXFNMRG-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.95
Rot. Bonds4

About methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate

methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate (PubChem CID 3578607) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate
PubChem CID3578607
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Namemethyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(SC)N(c2ccccc2)C(c2ccccc2)CC1=O
InChIInChI=1S/C20H19NO3S/c1-24-20(23)18-17(22)13-16(14-9-5-3-6-10-14)21(19(18)25-2)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3
InChIKeyYJQAUBWMXFNMRG-UHFFFAOYSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate (CID 3578607) is methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate is COC(=O)C1=C(SC)N(c2ccccc2)C(c2ccccc2)CC1=O.
What is the InChIKey of methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate?
The InChIKey is YJQAUBWMXFNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-24-20(23)18-17(22)13-16(14-9-5-3-6-10-14)21(19(18)25-2)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3.
What are the key properties of methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate?
methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylsulfanyl-4-oxo-1,2-diphenyl-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3578607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).