ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C21H25NO4S — CID 13242031

IUPACethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCCCSc1ccccc1C1C(C(=O)OCC)=C(C)NC2=C1C(=O)OC2
InChIInChI=1S/C21H25NO4S/c1-4-6-11-27-16-10-8-7-9-14(16)18-17(20(23)25-5-2)13(3)22-15-12-26-21(24)19(15)18/h7-10,18,22H,4-6,11-12H2,1-3H3
InChIKeyFHDPLUXZMUNMJV-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.91
Rot. Bonds7

About ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 13242031) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID13242031
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCCCSc1ccccc1C1C(C(=O)OCC)=C(C)NC2=C1C(=O)OC2
InChIInChI=1S/C21H25NO4S/c1-4-6-11-27-16-10-8-7-9-14(16)18-17(20(23)25-5-2)13(3)22-15-12-26-21(24)19(15)18/h7-10,18,22H,4-6,11-12H2,1-3H3
InChIKeyFHDPLUXZMUNMJV-UHFFFAOYSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242073
butyl 2-methyl-4-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242017
ethyl 4-(2-methoxycarbonylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242030
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen
CID 162519189
ethyl 2-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 70489228
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
ethyl 2-methyl-4-(1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 70489174
ethyl 6-amino-5-cyano-4-(2-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390755
ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
CID 13242018
methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 162498027
methyl 2-ethyl-4-(2-ethyl-3-fluorophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl 4-(2-ethyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 175883059
ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 13242104

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 13242031) is ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCCCSc1ccccc1C1C(C(=O)OCC)=C(C)NC2=C1C(=O)OC2.
What is the InChIKey of ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is FHDPLUXZMUNMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-6-11-27-16-10-8-7-9-14(16)18-17(20(23)25-5-2)13(3)22-15-12-26-21(24)19(15)18/h7-10,18,22H,4-6,11-12H2,1-3H3.
What are the key properties of ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 13242031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).