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

C22H20N2O4S — CID 42498042

IUPACmethyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H20N2O4S/c1-27-16-10-8-15(9-11-16)18-17(12-23)21(24-20(25)19(18)22(26)28-2)29-13-14-6-4-3-5-7-14/h3-11,18-19H,13H2,1-2H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyUUXSNTLUKYRRJX-OALUTQOASA-N
MW408.48 g/mol
LogP3.37
Rot. Bonds6

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

methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 42498042) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID42498042
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H20N2O4S/c1-27-16-10-8-15(9-11-16)18-17(12-23)21(24-20(25)19(18)22(26)28-2)29-13-14-6-4-3-5-7-14/h3-11,18-19H,13H2,1-2H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyUUXSNTLUKYRRJX-OALUTQOASA-N
XLogP3.37
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
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-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126150358
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,4R)-5-cyano-2-oxo-4-phenyl-6-(2-phenylethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126155076
methyl 5-cyano-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2960339
methyl (3S,4S)-5-cyano-4-(4-methoxyphenyl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988723
methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126338888
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126322670
methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5238750

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 42498042) is methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is UUXSNTLUKYRRJX-OALUTQOASA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-16-10-8-15(9-11-16)18-17(12-23)21(24-20(25)19(18)22(26)28-2)29-13-14-6-4-3-5-7-14/h3-11,18-19H,13H2,1-2H3,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 42498042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).