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

C30H28ClFN2O5S2 — CID 10817574

IUPACprop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(CCSCc2c(F)cccc2Cl)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C30H28ClFN2O5S2/c1-2-16-39-30(36)28-23(20-7-4-3-5-8-20)18-27(21-11-13-22(14-12-21)41(33,37)38)34(29(28)35)15-17-40-19-24-25(31)9-6-10-26(24)32/h2-14,18,23,28H,1,15-17,19H2,(H2,33,37,38)
InChIKeyIGYDOAVZQUPUBV-UHFFFAOYSA-N
MW615.15 g/mol
LogP5.37
Rot. Bonds11

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

prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10817574) has the molecular formula C30H28ClFN2O5S2 and a molecular weight of 615.15 g/mol. Its IUPAC name is prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID10817574
Molecular FormulaC30H28ClFN2O5S2
Molecular Weight615.15 g/mol
Exact Mass614.11
IUPAC Nameprop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(CCSCc2c(F)cccc2Cl)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C30H28ClFN2O5S2/c1-2-16-39-30(36)28-23(20-7-4-3-5-8-20)18-27(21-11-13-22(14-12-21)41(33,37)38)34(29(28)35)15-17-40-19-24-25(31)9-6-10-26(24)32/h2-14,18,23,28H,1,15-17,19H2,(H2,33,37,38)
InChIKeyIGYDOAVZQUPUBV-UHFFFAOYSA-N
XLogP5.37
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.15
LogP ≤ 55.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10769704
Prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10625698
Prop-2-enyl 1-benzyl-4-(2,6-dichlorophenyl)-2-oxo-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10721787
Prop-2-enyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10744043

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of 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) is prop-2-enyl 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 prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1C(=O)N(CCSCc2c(F)cccc2Cl)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1.
What is the InChIKey of prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is IGYDOAVZQUPUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2O5S2/c1-2-16-39-30(36)28-23(20-7-4-3-5-8-20)18-27(21-11-13-22(14-12-21)41(33,37)38)34(29(28)35)15-17-40-19-24-25(31)9-6-10-26(24)32/h2-14,18,23,28H,1,15-17,19H2,(H2,33,37,38).
What are the key properties of prop-2-enyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
prop-2-enyl 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 615.15 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 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 10817574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).