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

C28H32BrNO4S — CID 19206358

IUPACethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCCOc1ccc(C(C)C)cc1Br
InChIInChI=1S/C28H32BrNO4S/c1-6-33-28(32)26-22(21-10-9-18(4)19(5)14-21)16-35-27(26)30-25(31)8-7-13-34-24-12-11-20(17(2)3)15-23(24)29/h9-12,14-17H,6-8,13H2,1-5H3,(H,30,31)
InChIKeyCEYXSLANLFBKHZ-UHFFFAOYSA-N
MW558.54 g/mol
LogP7.89
Rot. Bonds10

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

ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 19206358) has the molecular formula C28H32BrNO4S and a molecular weight of 558.54 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID19206358
Molecular FormulaC28H32BrNO4S
Molecular Weight558.54 g/mol
Exact Mass557.12
IUPAC Nameethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCCOc1ccc(C(C)C)cc1Br
InChIInChI=1S/C28H32BrNO4S/c1-6-33-28(32)26-22(21-10-9-18(4)19(5)14-21)16-35-27(26)30-25(31)8-7-13-34-24-12-11-20(17(2)3)15-23(24)29/h9-12,14-17H,6-8,13H2,1-5H3,(H,30,31)
InChIKeyCEYXSLANLFBKHZ-UHFFFAOYSA-N
XLogP7.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 57.89
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'}

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Related Compounds

ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19206360
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19203044
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-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 19191312
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2072403
N-(4-bromo-2-methylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19229080
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19236848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (CID 19206358) is ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CCCOc1ccc(C(C)C)cc1Br.
What is the InChIKey of ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is CEYXSLANLFBKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrNO4S/c1-6-33-28(32)26-22(21-10-9-18(4)19(5)14-21)16-35-27(26)30-25(31)8-7-13-34-24-12-11-20(17(2)3)15-23(24)29/h9-12,14-17H,6-8,13H2,1-5H3,(H,30,31).
What are the key properties of ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 558.54 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19206358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).