methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate

C25H20N2O3S — CID 126150358

IUPACmethyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NC(SCc2ccc3ccccc3c2)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C25H20N2O3S/c1-30-25(29)22-21(18-8-3-2-4-9-18)20(14-26)24(27-23(22)28)31-15-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,21-22H,15H2,1H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyNXHXOBSSYGUQFY-FCHUYYIVSA-N
MW428.51 g/mol
LogP4.51
Rot. Bonds5

About methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126150358) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126150358
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Namemethyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NC(SCc2ccc3ccccc3c2)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C25H20N2O3S/c1-30-25(29)22-21(18-8-3-2-4-9-18)20(14-26)24(27-23(22)28)31-15-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,21-22H,15H2,1H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyNXHXOBSSYGUQFY-FCHUYYIVSA-N
XLogP4.51
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.51
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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Related Compounds

methyl (3S,4R)-5-cyano-4-(4-methoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988756
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126322670
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328919
methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328918
methyl (3R,4R)-5-cyano-2-oxo-4-phenyl-6-(2-phenylethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126155076
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126316713
methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324024
methyl (3S,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324021

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126150358) is methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCc2ccc3ccccc3c2)=C(C#N)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is NXHXOBSSYGUQFY-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-30-25(29)22-21(18-8-3-2-4-9-18)20(14-26)24(27-23(22)28)31-15-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,21-22H,15H2,1H3,(H,27,28)/t21-,22+/m0/s1.
What are the key properties of methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126150358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).