ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate

C26H24FNO4S — CID 70033432

IUPACethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2F)c2sc(-c3ccc(OC)cc3)c(CC)c2c1=O
InChIInChI=1S/C26H24FNO4S/c1-4-19-22-23(29)20(26(30)32-5-2)15-28(14-17-8-6-7-9-21(17)27)25(22)33-24(19)16-10-12-18(31-3)13-11-16/h6-13,15H,4-5,14H2,1-3H3
InChIKeyFPBULRDFRZXGDJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.67
Rot. Bonds7

About ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate

ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 70033432) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
PubChem CID70033432
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Nameethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2F)c2sc(-c3ccc(OC)cc3)c(CC)c2c1=O
InChIInChI=1S/C26H24FNO4S/c1-4-19-22-23(29)20(26(30)32-5-2)15-28(14-17-8-6-7-9-21(17)27)25(22)33-24(19)16-10-12-18(31-3)13-11-16/h6-13,15H,4-5,14H2,1-3H3
InChIKeyFPBULRDFRZXGDJ-UHFFFAOYSA-N
XLogP5.67
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18672024
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11685956
ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 11635837
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11527300
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-cyanophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11520077
ethyl 8-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
CID 102379141
3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride
CID 19365576
2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18671985
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]thieno[2,3-b]pyridine-5-carboxylate
CID 11563759
ethyl 1-[(2-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940937
ethyl 3-amino-4-ethyl-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 63398786
2-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenoxy]acetamide
CID 11445020

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate (CID 70033432) is ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cn(Cc2ccccc2F)c2sc(-c3ccc(OC)cc3)c(CC)c2c1=O.
What is the InChIKey of ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is FPBULRDFRZXGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-4-19-22-23(29)20(26(30)32-5-2)15-28(14-17-8-6-7-9-21(17)27)25(22)33-24(19)16-10-12-18(31-3)13-11-16/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate?
ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 70033432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).