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

C23H22N2O4S — CID 126456584

IUPACmethyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(SCc3ccccc3)NC(=O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C23H22N2O4S/c1-3-29-17-11-9-16(10-12-17)19-18(13-24)22(25-21(26)20(19)23(27)28-2)30-14-15-7-5-4-6-8-15/h4-12,19-20H,3,14H2,1-2H3,(H,25,26)/t19?,20-/m0/s1
InChIKeyHQTDNIWHNSOFRB-ANYOKISRSA-N
MW422.51 g/mol
LogP3.76
Rot. Bonds7

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

methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126456584) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126456584
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Namemethyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(SCc3ccccc3)NC(=O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C23H22N2O4S/c1-3-29-17-11-9-16(10-12-17)19-18(13-24)22(25-21(26)20(19)23(27)28-2)30-14-15-7-5-4-6-8-15/h4-12,19-20H,3,14H2,1-2H3,(H,25,26)/t19?,20-/m0/s1
InChIKeyHQTDNIWHNSOFRB-ANYOKISRSA-N
XLogP3.76
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5238750
methyl (3S,4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1326500
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
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)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126141253
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,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-(3,5-dichloro-4-ethoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126328919

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126456584) is methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc(C2C(C#N)=C(SCc3ccccc3)NC(=O)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is HQTDNIWHNSOFRB-ANYOKISRSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-3-29-17-11-9-16(10-12-17)19-18(13-24)22(25-21(26)20(19)23(27)28-2)30-14-15-7-5-4-6-8-15/h4-12,19-20H,3,14H2,1-2H3,(H,25,26)/t19?,20-/m0/s1.
What are the key properties of methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126456584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).