methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate

C27H30BrNO4S — CID 19228173

IUPACmethyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C27H30BrNO4S/c1-17-23(18-8-12-20(28)13-9-18)24(26(31)32-5)25(34-17)29-22(30)7-6-16-33-21-14-10-19(11-15-21)27(2,3)4/h8-15H,6-7,16H2,1-5H3,(H,29,30)
InChIKeyHASVYDMWJZDKLV-UHFFFAOYSA-N
MW544.51 g/mol
LogP7.37
Rot. Bonds8

About methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19228173) has the molecular formula C27H30BrNO4S and a molecular weight of 544.51 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
PubChem CID19228173
Molecular FormulaC27H30BrNO4S
Molecular Weight544.51 g/mol
Exact Mass543.11
IUPAC Namemethyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C27H30BrNO4S/c1-17-23(18-8-12-20(28)13-9-18)24(26(31)32-5)25(34-17)29-22(30)7-6-16-33-21-14-10-19(11-15-21)27(2,3)4/h8-15H,6-7,16H2,1-5H3,(H,29,30)
InChIKeyHASVYDMWJZDKLV-UHFFFAOYSA-N
XLogP7.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-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-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19229219
5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377753
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227381
methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19227680
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19199901
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate (CID 19228173) is methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is HASVYDMWJZDKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO4S/c1-17-23(18-8-12-20(28)13-9-18)24(26(31)32-5)25(34-17)29-22(30)7-6-16-33-21-14-10-19(11-15-21)27(2,3)4/h8-15H,6-7,16H2,1-5H3,(H,29,30).
What are the key properties of methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 544.51 g/mol, XLogP of 7.37, 8 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-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19228173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).