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

C22H19BrFNO4S — CID 19199895

IUPACmethyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C22H19BrFNO4S/c1-12-10-16(8-9-17(12)23)29-11-18(26)25-21-20(22(27)28-3)19(13(2)30-21)14-4-6-15(24)7-5-14/h4-10H,11H2,1-3H3,(H,25,26)
InChIKeyKCLYKZASGCDMHY-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.74
Rot. Bonds6

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

methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19199895) has the molecular formula C22H19BrFNO4S and a molecular weight of 492.37 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID19199895
Molecular FormulaC22H19BrFNO4S
Molecular Weight492.37 g/mol
Exact Mass491.02
IUPAC Namemethyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C22H19BrFNO4S/c1-12-10-16(8-9-17(12)23)29-11-18(26)25-21-20(22(27)28-3)19(13(2)30-21)14-4-6-15(24)7-5-14/h4-10H,11H2,1-3H3,(H,25,26)
InChIKeyKCLYKZASGCDMHY-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19228961
methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199922
methyl 4-(4-fluorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19199861
methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228813
methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199917
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19199901
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
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 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1115298
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 19199895) is methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is KCLYKZASGCDMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFNO4S/c1-12-10-16(8-9-17(12)23)29-11-18(26)25-21-20(22(27)28-3)19(13(2)30-21)14-4-6-15(24)7-5-14/h4-10H,11H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 492.37 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19199895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).