ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate

C28H32BrNO5S — CID 19206360

IUPACethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCCOc1ccc(C(C)C)cc1Br
InChIInChI=1S/C28H32BrNO5S/c1-5-33-21-12-9-19(10-13-21)22-17-36-27(26(22)28(32)34-6-2)30-25(31)8-7-15-35-24-14-11-20(18(3)4)16-23(24)29/h9-14,16-18H,5-8,15H2,1-4H3,(H,30,31)
InChIKeyMCIPVUXOSZNKPY-UHFFFAOYSA-N
MW574.54 g/mol
LogP7.67
Rot. Bonds12

About ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate

ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate (PubChem CID 19206360) has the molecular formula C28H32BrNO5S and a molecular weight of 574.54 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
PubChem CID19206360
Molecular FormulaC28H32BrNO5S
Molecular Weight574.54 g/mol
Exact Mass573.12
IUPAC Nameethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCCOc1ccc(C(C)C)cc1Br
InChIInChI=1S/C28H32BrNO5S/c1-5-33-21-12-9-19(10-13-21)22-17-36-27(26(22)28(32)34-6-2)30-25(31)8-7-15-35-24-14-11-20(18(3)4)16-23(24)29/h9-14,16-18H,5-8,15H2,1-4H3,(H,30,31)
InChIKeyMCIPVUXOSZNKPY-UHFFFAOYSA-N
XLogP7.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)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

ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19206358
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19203044
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19206354
ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2072403
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094
ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 19191312
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 84563496
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate (CID 19206360) is ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCCOc1ccc(C(C)C)cc1Br.
What is the InChIKey of ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is MCIPVUXOSZNKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrNO5S/c1-5-33-21-12-9-19(10-13-21)22-17-36-27(26(22)28(32)34-6-2)30-25(31)8-7-15-35-24-14-11-20(18(3)4)16-23(24)29/h9-14,16-18H,5-8,15H2,1-4H3,(H,30,31).
What are the key properties of ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 574.54 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19206360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).