methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate

C22H20FNO5S — CID 19228961

IUPACmethyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cccc(OC)c2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C22H20FNO5S/c1-13-19(14-7-9-15(23)10-8-14)20(22(26)28-3)21(30-13)24-18(25)12-29-17-6-4-5-16(11-17)27-2/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyGNSNPFZKPDQZTM-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.68
Rot. Bonds7

About methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19228961) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19228961
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Namemethyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cccc(OC)c2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C22H20FNO5S/c1-13-19(14-7-9-15(23)10-8-14)20(22(26)28-3)21(30-13)24-18(25)12-29-17-6-4-5-16(11-17)27-2/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyGNSNPFZKPDQZTM-UHFFFAOYSA-N
XLogP4.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199922
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199895
methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199917
methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19199861
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19218561
methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228813
methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19227680
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
methyl 4-(4-ethylphenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19228963
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19228961) is methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2cccc(OC)c2)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is GNSNPFZKPDQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-13-19(14-7-9-15(23)10-8-14)20(22(26)28-3)21(30-13)24-18(25)12-29-17-6-4-5-16(11-17)27-2/h4-11H,12H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19228961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).