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

C27H30BrNO5S — CID 19203044

IUPACethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCCOc1ccc(CC)cc1Br
InChIInChI=1S/C27H30BrNO5S/c1-4-18-9-14-23(22(28)16-18)34-15-7-8-24(30)29-26-25(27(31)33-6-3)21(17-35-26)19-10-12-20(13-11-19)32-5-2/h9-14,16-17H,4-8,15H2,1-3H3,(H,29,30)
InChIKeyVCVHDFVVGMVSSP-UHFFFAOYSA-N
MW560.51 g/mol
LogP7.11
Rot. Bonds12

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

ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate (PubChem CID 19203044) has the molecular formula C27H30BrNO5S and a molecular weight of 560.51 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
PubChem CID19203044
Molecular FormulaC27H30BrNO5S
Molecular Weight560.51 g/mol
Exact Mass559.10
IUPAC Nameethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCCOc1ccc(CC)cc1Br
InChIInChI=1S/C27H30BrNO5S/c1-4-18-9-14-23(22(28)16-18)34-15-7-8-24(30)29-26-25(27(31)33-6-3)21(17-35-26)19-10-12-20(13-11-19)32-5-2/h9-14,16-17H,4-8,15H2,1-3H3,(H,29,30)
InChIKeyVCVHDFVVGMVSSP-UHFFFAOYSA-N
XLogP7.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 57.11
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'}

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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 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19206358
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199946
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-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2072800
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3514725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate (CID 19203044) is ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)CCCOc1ccc(CC)cc1Br.
What is the InChIKey of ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is VCVHDFVVGMVSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO5S/c1-4-18-9-14-23(22(28)16-18)34-15-7-8-24(30)29-26-25(27(31)33-6-3)21(17-35-26)19-10-12-20(13-11-19)32-5-2/h9-14,16-17H,4-8,15H2,1-3H3,(H,29,30).
What are the key properties of ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 560.51 g/mol, XLogP of 7.11, 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-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19203044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).