2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C17H21NO4S — CID 6485683

IUPAC2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCCSC
InChIInChI=1S/C17H21NO4S/c1-11-16(17(20)22-8-9-23-3)13(10-15(19)18-11)12-6-4-5-7-14(12)21-2/h4-7,13H,8-10H2,1-3H3,(H,18,19)
InChIKeyREHDAODAPWJWPS-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.48
Rot. Bonds6

About 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 6485683) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID6485683
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCCSC
InChIInChI=1S/C17H21NO4S/c1-11-16(17(20)22-8-9-23-3)13(10-15(19)18-11)12-6-4-5-7-14(12)21-2/h4-7,13H,8-10H2,1-3H3,(H,18,19)
InChIKeyREHDAODAPWJWPS-UHFFFAOYSA-N
XLogP2.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412818
[(2R)-oxolan-2-yl]methyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7080923
2-methoxyethyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 625638
2-methylsulfanylethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308297
(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060716
ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488606
cyclohexylmethyl (4S)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412560
methyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6923383
methyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 132504832
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
(4-methoxyphenyl)methyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312514

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 6485683) is 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is REHDAODAPWJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-11-16(17(20)22-8-9-23-3)13(10-15(19)18-11)12-6-4-5-7-14(12)21-2/h4-7,13H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 6485683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).