methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C17H15ClN2O5S — CID 660745

IUPACmethyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C17H15ClN2O5S/c1-24-12(21)8-26-16-11(7-19)13(9-3-5-10(18)6-4-9)14(15(22)20-16)17(23)25-2/h3-6,13-14H,8H2,1-2H3,(H,20,22)
InChIKeyYFSHYHLNKSDTRS-UHFFFAOYSA-N
MW394.84 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 660745) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID660745
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Namemethyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C17H15ClN2O5S/c1-24-12(21)8-26-16-11(7-19)13(9-3-5-10(18)6-4-9)14(15(22)20-16)17(23)25-2/h3-6,13-14H,8H2,1-2H3,(H,20,22)
InChIKeyYFSHYHLNKSDTRS-UHFFFAOYSA-N
XLogP1.98
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 660745) is methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is YFSHYHLNKSDTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-24-12(21)8-26-16-11(7-19)13(9-3-5-10(18)6-4-9)14(15(22)20-16)17(23)25-2/h3-6,13-14H,8H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 394.84 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 660745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).