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

C23H21NO4S — CID 13242073

IUPACethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1Sc1ccccc1
InChIInChI=1S/C23H21NO4S/c1-3-27-22(25)19-14(2)24-17-13-28-23(26)21(17)20(19)16-11-7-8-12-18(16)29-15-9-5-4-6-10-15/h4-12,20,24H,3,13H2,1-2H3
InChIKeyNCPXEGJUGIXUHY-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.17
Rot. Bonds5

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

ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 13242073) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID13242073
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Nameethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1Sc1ccccc1
InChIInChI=1S/C23H21NO4S/c1-3-27-22(25)19-14(2)24-17-13-28-23(26)21(17)20(19)16-11-7-8-12-18(16)29-15-9-5-4-6-10-15/h4-12,20,24H,3,13H2,1-2H3
InChIKeyNCPXEGJUGIXUHY-UHFFFAOYSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 13242073) is ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1ccccc1Sc1ccccc1.
What is the InChIKey of ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is NCPXEGJUGIXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-3-27-22(25)19-14(2)24-17-13-28-23(26)21(17)20(19)16-11-7-8-12-18(16)29-15-9-5-4-6-10-15/h4-12,20,24H,3,13H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 13242073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).