methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C23H20N2O5S — CID 126310019

IUPACmethyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C(C#N)=C(SCc3ccccc3)NC(=O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C23H20N2O5S/c1-29-22(27)16-10-8-15(9-11-16)18-17(12-24)21(25-20(26)19(18)23(28)30-2)31-13-14-6-4-3-5-7-14/h3-11,18-19H,13H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyORZWFMHWCFPSFY-OALUTQOASA-N
MW436.49 g/mol
LogP3.14
Rot. Bonds6

About methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126310019) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126310019
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Namemethyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C(C#N)=C(SCc3ccccc3)NC(=O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C23H20N2O5S/c1-29-22(27)16-10-8-15(9-11-16)18-17(12-24)21(25-20(26)19(18)23(28)30-2)31-13-14-6-4-3-5-7-14/h3-11,18-19H,13H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyORZWFMHWCFPSFY-OALUTQOASA-N
XLogP3.14
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
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
methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324265
methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324273
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126150358
methyl (3R,4R)-5-cyano-2-oxo-4-phenyl-6-(2-phenylethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126155076
methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126316713
methyl (3S,4R)-5-cyano-4-(4-methoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988756
methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126319836

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126310019) is methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)c1ccc([C@H]2C(C#N)=C(SCc3ccccc3)NC(=O)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is ORZWFMHWCFPSFY-OALUTQOASA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-29-22(27)16-10-8-15(9-11-16)18-17(12-24)21(25-20(26)19(18)23(28)30-2)31-13-14-6-4-3-5-7-14/h3-11,18-19H,13H2,1-2H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126310019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).