methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate

C26H28BrNO4S — CID 19229219

IUPACmethyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)C)cc2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C26H28BrNO4S/c1-16(2)18-9-13-21(14-10-18)32-15-5-6-22(29)28-25-24(26(30)31-4)23(17(3)33-25)19-7-11-20(27)12-8-19/h7-14,16H,5-6,15H2,1-4H3,(H,28,29)
InChIKeyJJXIBPQADNMWHP-UHFFFAOYSA-N
MW530.48 g/mol
LogP7.19
Rot. Bonds9

About methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate (PubChem CID 19229219) has the molecular formula C26H28BrNO4S and a molecular weight of 530.48 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
PubChem CID19229219
Molecular FormulaC26H28BrNO4S
Molecular Weight530.48 g/mol
Exact Mass529.09
IUPAC Namemethyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)C)cc2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C26H28BrNO4S/c1-16(2)18-9-13-21(14-10-18)32-15-5-6-22(29)28-25-24(26(30)31-4)23(17(3)33-25)19-7-11-20(27)12-8-19/h7-14,16H,5-6,15H2,1-4H3,(H,28,29)
InChIKeyJJXIBPQADNMWHP-UHFFFAOYSA-N
XLogP7.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 57.19
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)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
CID 19228173
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
methyl 2-(cyclopropanecarbonylamino)-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 5183064
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
methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19207347
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide
CID 19229213
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19199901
5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377753
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
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)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate (CID 19229219) is methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccc(C(C)C)cc2)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate?
The InChIKey is JJXIBPQADNMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO4S/c1-16(2)18-9-13-21(14-10-18)32-15-5-6-22(29)28-25-24(26(30)31-4)23(17(3)33-25)19-7-11-20(27)12-8-19/h7-14,16H,5-6,15H2,1-4H3,(H,28,29).
What are the key properties of methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate has a molecular weight of 530.48 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19229219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).