methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate

C23H22BrNO4S — CID 19199901

IUPACmethyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(C)cc2C)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H22BrNO4S/c1-13-5-10-18(14(2)11-13)29-12-19(26)25-22-21(23(27)28-4)20(15(3)30-22)16-6-8-17(24)9-7-16/h5-11H,12H2,1-4H3,(H,25,26)
InChIKeyNCLOEQJVVJYYMC-UHFFFAOYSA-N
MW488.40 g/mol
LogP5.91
Rot. Bonds6

About methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19199901) has the molecular formula C23H22BrNO4S and a molecular weight of 488.40 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19199901
Molecular FormulaC23H22BrNO4S
Molecular Weight488.40 g/mol
Exact Mass487.05
IUPAC Namemethyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(C)cc2C)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H22BrNO4S/c1-13-5-10-18(14(2)11-13)29-12-19(26)25-22-21(23(27)28-4)20(15(3)30-22)16-6-8-17(24)9-7-16/h5-11H,12H2,1-4H3,(H,25,26)
InChIKeyNCLOEQJVVJYYMC-UHFFFAOYSA-N
XLogP5.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 55.91
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-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19227680
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 2241885
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174
methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228813
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199895
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 969209
methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19217972
methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199917
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 2241891
2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 3482744
methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 19168737
methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
CID 19228173

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19199901) is methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc(C)cc2C)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is NCLOEQJVVJYYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4S/c1-13-5-10-18(14(2)11-13)29-12-19(26)25-22-21(23(27)28-4)20(15(3)30-22)16-6-8-17(24)9-7-16/h5-11H,12H2,1-4H3,(H,25,26).
What are the key properties of methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 488.40 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19199901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).