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

C23H22N2O3S — CID 3710151

IUPACmethyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCc1ccc(C2C(C#N)=C(SCc3ccccc3)NC(=O)C2C(=O)OC)cc1
InChIInChI=1S/C23H22N2O3S/c1-3-15-9-11-17(12-10-15)19-18(13-24)22(25-21(26)20(19)23(27)28-2)29-14-16-7-5-4-6-8-16/h4-12,19-20H,3,14H2,1-2H3,(H,25,26)
InChIKeyLQDZWGWJMGCRMI-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.92
Rot. Bonds6

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

methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3710151) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID3710151
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namemethyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCc1ccc(C2C(C#N)=C(SCc3ccccc3)NC(=O)C2C(=O)OC)cc1
InChIInChI=1S/C23H22N2O3S/c1-3-15-9-11-17(12-10-15)19-18(13-24)22(25-21(26)20(19)23(27)28-2)29-14-16-7-5-4-6-8-16/h4-12,19-20H,3,14H2,1-2H3,(H,25,26)
InChIKeyLQDZWGWJMGCRMI-UHFFFAOYSA-N
XLogP3.92
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3710151) is methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCc1ccc(C2C(C#N)=C(SCc3ccccc3)NC(=O)C2C(=O)OC)cc1.
What is the InChIKey of methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is LQDZWGWJMGCRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-3-15-9-11-17(12-10-15)19-18(13-24)22(25-21(26)20(19)23(27)28-2)29-14-16-7-5-4-6-8-16/h4-12,19-20H,3,14H2,1-2H3,(H,25,26).
What are the key properties of methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3710151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).