[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C21H20FNO4S — CID 55386384

IUPAC[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2sc3cccc(F)c3c2C)cc1
InChIInChI=1S/C21H20FNO4S/c1-13-19-16(22)5-4-6-17(19)28-20(13)21(25)27-12-18(24)23(2)11-14-7-9-15(26-3)10-8-14/h4-10H,11-12H2,1-3H3
InChIKeyMUZUNBKNWTUNGE-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.17
Rot. Bonds6

About [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 55386384) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID55386384
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2sc3cccc(F)c3c2C)cc1
InChIInChI=1S/C21H20FNO4S/c1-13-19-16(22)5-4-6-17(19)28-20(13)21(25)27-12-18(24)23(2)11-14-7-9-15(26-3)10-8-14/h4-10H,11-12H2,1-3H3
InChIKeyMUZUNBKNWTUNGE-UHFFFAOYSA-N
XLogP4.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386263
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062162
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824747
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062423
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395272
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55397130
(4-methoxycarbonylphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7602850
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 55386384) is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is COc1ccc(CN(C)C(=O)COC(=O)c2sc3cccc(F)c3c2C)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is MUZUNBKNWTUNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-13-19-16(22)5-4-6-17(19)28-20(13)21(25)27-12-18(24)23(2)11-14-7-9-15(26-3)10-8-14/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55386384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).