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

C22H20BrNO4S — CID 2241885

IUPACmethyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C22H20BrNO4S/c1-13-4-9-18(14(2)10-13)28-11-19(25)24-21-20(22(26)27-3)17(12-29-21)15-5-7-16(23)8-6-15/h4-10,12H,11H2,1-3H3,(H,24,25)
InChIKeyVGNJFXANIQKAEO-UHFFFAOYSA-N
MW474.38 g/mol
LogP5.60
Rot. Bonds6

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

methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2241885) has the molecular formula C22H20BrNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID2241885
Molecular FormulaC22H20BrNO4S
Molecular Weight474.38 g/mol
Exact Mass473.03
IUPAC Namemethyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C22H20BrNO4S/c1-13-4-9-18(14(2)10-13)28-11-19(25)24-21-20(22(26)27-3)17(12-29-21)15-5-7-16(23)8-6-15/h4-10,12H,11H2,1-3H3,(H,24,25)
InChIKeyVGNJFXANIQKAEO-UHFFFAOYSA-N
XLogP5.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 2241891
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19199901
methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199946
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241903
methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3389569
ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate
CID 19188053
methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 19168737
methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228757
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218455
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate (CID 2241885) is methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccc(C)cc1C.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is VGNJFXANIQKAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4S/c1-13-4-9-18(14(2)10-13)28-11-19(25)24-21-20(22(26)27-3)17(12-29-21)15-5-7-16(23)8-6-15/h4-10,12H,11H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 474.38 g/mol, XLogP of 5.60, 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]thiophene-3-carboxylate is sourced from PubChem (CID 2241885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).