ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate

C24H23NO5S2 — CID 54128287

IUPACethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)OC2)C1c1ccccc1SS(=O)Cc1ccccc1
InChIInChI=1S/C24H23NO5S2/c1-3-29-23(26)20-15(2)25-18-13-30-24(27)22(18)21(20)17-11-7-8-12-19(17)31-32(28)14-16-9-5-4-6-10-16/h4-12,20-21H,3,13-14H2,1-2H3
InChIKeyNSMYILMYZMRGPI-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.19
Rot. Bonds7

About ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate

ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 54128287) has the molecular formula C24H23NO5S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID54128287
Molecular FormulaC24H23NO5S2
Molecular Weight469.58 g/mol
Exact Mass469.10
IUPAC Nameethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)OC2)C1c1ccccc1SS(=O)Cc1ccccc1
InChIInChI=1S/C24H23NO5S2/c1-3-29-23(26)20-15(2)25-18-13-30-24(27)22(18)21(20)17-11-7-8-12-19(17)31-32(28)14-16-9-5-4-6-10-16/h4-12,20-21H,3,13-14H2,1-2H3
InChIKeyNSMYILMYZMRGPI-UHFFFAOYSA-N
XLogP4.19
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methyl-5-oxo-4-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
CID 54161386
ethyl 2,7-dimethyl-4-(2-methylphenyl)-5-oxo-3,4,7,8-tetrahydropyrano[4,3-b]pyridine-3-carboxylate
CID 54550303
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960661
ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960005
ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7449125
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 7331888
ethyl (4S)-2-methyl-5-oxo-4-phenyl-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6925639
ethyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961501
ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242073
ethyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971721

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate (CID 54128287) is ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)OC2)C1c1ccccc1SS(=O)Cc1ccccc1.
What is the InChIKey of ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is NSMYILMYZMRGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S2/c1-3-29-23(26)20-15(2)25-18-13-30-24(27)22(18)21(20)17-11-7-8-12-19(17)31-32(28)14-16-9-5-4-6-10-16/h4-12,20-21H,3,13-14H2,1-2H3.
What are the key properties of ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate?
ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 54128287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).