ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate

C27H29NO4S — CID 13242018

IUPACethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
SMILESCCCN1C(C)=C(C(=O)OCC)C(c2ccccc2SCc2ccccc2)C2=C1COC2=O
InChIInChI=1S/C27H29NO4S/c1-4-15-28-18(3)23(26(29)31-5-2)24(25-21(28)16-32-27(25)30)20-13-9-10-14-22(20)33-17-19-11-7-6-8-12-19/h6-14,24H,4-5,15-17H2,1-3H3
InChIKeyNIIQOHPADJXCLB-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.44
Rot. Bonds8

About ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate

ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate (PubChem CID 13242018) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
PubChem CID13242018
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Nameethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
SMILESCCCN1C(C)=C(C(=O)OCC)C(c2ccccc2SCc2ccccc2)C2=C1COC2=O
InChIInChI=1S/C27H29NO4S/c1-4-15-28-18(3)23(26(29)31-5-2)24(25-21(28)16-32-27(25)30)20-13-9-10-14-22(20)33-17-19-11-7-6-8-12-19/h6-14,24H,4-5,15-17H2,1-3H3
InChIKeyNIIQOHPADJXCLB-UHFFFAOYSA-N
XLogP5.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-butylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242031
ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242073
ethyl 4-(2-benzylsulfanylphenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 13242104
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-(2-benzylsulfinylsulfanylphenyl)-2-methyl-5-oxo-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
CID 54128287
ethyl 4-(2-methoxycarbonylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242030
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
CID 54699084
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate (CID 13242018) is ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate is CCCN1C(C)=C(C(=O)OCC)C(c2ccccc2SCc2ccccc2)C2=C1COC2=O.
What is the InChIKey of ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?
The InChIKey is NIIQOHPADJXCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-4-15-28-18(3)23(26(29)31-5-2)24(25-21(28)16-32-27(25)30)20-13-9-10-14-22(20)33-17-19-11-7-6-8-12-19/h6-14,24H,4-5,15-17H2,1-3H3.
What are the key properties of ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?
ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzylsulfanylphenyl)-2-methyl-5-oxo-1-propyl-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 13242018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).