methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate

C28H26ClFN2O5S2 — CID 10769704

IUPACmethyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)N(CCSCc2c(F)cccc2Cl)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C28H26ClFN2O5S2/c1-37-28(34)26-21(18-6-3-2-4-7-18)16-25(19-10-12-20(13-11-19)39(31,35)36)32(27(26)33)14-15-38-17-22-23(29)8-5-9-24(22)30/h2-13,16,21,26H,14-15,17H2,1H3,(H2,31,35,36)
InChIKeyNCSADZRKONBGCI-UHFFFAOYSA-N
MW589.11 g/mol
LogP4.82
Rot. Bonds9

About methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate

methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10769704) has the molecular formula C28H26ClFN2O5S2 and a molecular weight of 589.11 g/mol. Its IUPAC name is methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID10769704
Molecular FormulaC28H26ClFN2O5S2
Molecular Weight589.11 g/mol
Exact Mass588.10
IUPAC Namemethyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)N(CCSCc2c(F)cccc2Cl)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C28H26ClFN2O5S2/c1-37-28(34)26-21(18-6-3-2-4-7-18)16-25(19-10-12-20(13-11-19)39(31,35)36)32(27(26)33)14-15-38-17-22-23(29)8-5-9-24(22)30/h2-13,16,21,26H,14-15,17H2,1H3,(H2,31,35,36)
InChIKeyNCSADZRKONBGCI-UHFFFAOYSA-N
XLogP4.82
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.11
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10672242
Methyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10719863
Prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10817574
Prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10721787

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 10769704) is methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(=O)N(CCSCc2c(F)cccc2Cl)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1.
What is the InChIKey of methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is NCSADZRKONBGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O5S2/c1-37-28(34)26-21(18-6-3-2-4-7-18)16-25(19-10-12-20(13-11-19)39(31,35)36)32(27(26)33)14-15-38-17-22-23(29)8-5-9-24(22)30/h2-13,16,21,26H,14-15,17H2,1H3,(H2,31,35,36).
What are the key properties of methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 589.11 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10769704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).