bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C25H30N2O9S — CID 4271745

IUPACbis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C25H30N2O9S/c1-15-21(24(28)34-13-11-32-3)23(22(16(2)27-15)25(29)35-14-12-33-4)20-10-9-19(36-20)17-5-7-18(8-6-17)37(26,30)31/h5-10,23,27H,11-14H2,1-4H3,(H2,26,30,31)
InChIKeyOFXVBSJPGKPWSK-UHFFFAOYSA-N
MW534.59 g/mol
LogP2.21
Rot. Bonds11

About bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4271745) has the molecular formula C25H30N2O9S and a molecular weight of 534.59 g/mol. Its IUPAC name is bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4271745
Molecular FormulaC25H30N2O9S
Molecular Weight534.59 g/mol
Exact Mass534.17
IUPAC Namebis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C25H30N2O9S/c1-15-21(24(28)34-13-11-32-3)23(22(16(2)27-15)25(29)35-14-12-33-4)20-10-9-19(36-20)17-5-7-18(8-6-17)37(26,30)31/h5-10,23,27H,11-14H2,1-4H3,(H2,26,30,31)
InChIKeyOFXVBSJPGKPWSK-UHFFFAOYSA-N
XLogP2.21
TPSA156.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,6-dimethyl-4-(5-phenylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 988228
2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652190
bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257538
dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 45050968
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652183
ethyl (4R)-6-methyl-4-[5-(4-methylphenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95185342
5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 679656
bis(2-methylpropyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257529
bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34314693
ethyl (4S)-4-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651673
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 19856728

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 4271745) is bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1.
What is the InChIKey of bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OFXVBSJPGKPWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O9S/c1-15-21(24(28)34-13-11-32-3)23(22(16(2)27-15)25(29)35-14-12-33-4)20-10-9-19(36-20)17-5-7-18(8-6-17)37(26,30)31/h5-10,23,27H,11-14H2,1-4H3,(H2,26,30,31).
What are the key properties of bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 534.59 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4271745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).