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

C17H20N2O5S — CID 17060745

IUPAC2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S/c1-3-25-8-7-24-17(21)16-11(2)18-15(20)10-14(16)12-5-4-6-13(9-12)19(22)23/h4-6,9,14H,3,7-8,10H2,1-2H3,(H,18,20)
InChIKeyUHUJDIGZHQZTNK-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.77
Rot. Bonds7

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

2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 17060745) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID17060745
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S/c1-3-25-8-7-24-17(21)16-11(2)18-15(20)10-14(16)12-5-4-6-13(9-12)19(22)23/h4-6,9,14H,3,7-8,10H2,1-2H3,(H,18,20)
InChIKeyUHUJDIGZHQZTNK-UHFFFAOYSA-N
XLogP2.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51392102
CID 159371037
CID 159371037
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7297665
bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4073664
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-methylsulfanylethyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412818
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 17060745) is 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CCSCCOC(=O)C1=C(C)NC(=O)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is UHUJDIGZHQZTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-25-8-7-24-17(21)16-11(2)18-15(20)10-14(16)12-5-4-6-13(9-12)19(22)23/h4-6,9,14H,3,7-8,10H2,1-2H3,(H,18,20).
What are the key properties of 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 17060745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).