ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

C25H26BrNO4S — CID 19218455

IUPACethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COc1c(C)cc(Br)cc1C
InChIInChI=1S/C25H26BrNO4S/c1-6-30-25(29)22-20(19-8-7-14(2)9-15(19)3)13-32-24(22)27-21(28)12-31-23-16(4)10-18(26)11-17(23)5/h7-11,13H,6,12H2,1-5H3,(H,27,28)
InChIKeySIRGGUYWRXSGGY-UHFFFAOYSA-N
MW516.46 g/mol
LogP6.61
Rot. Bonds7

About ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 19218455) has the molecular formula C25H26BrNO4S and a molecular weight of 516.46 g/mol. Its IUPAC name is ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID19218455
Molecular FormulaC25H26BrNO4S
Molecular Weight516.46 g/mol
Exact Mass515.08
IUPAC Nameethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COc1c(C)cc(Br)cc1C
InChIInChI=1S/C25H26BrNO4S/c1-6-30-25(29)22-20(19-8-7-14(2)9-15(19)3)13-32-24(22)27-21(28)12-31-23-16(4)10-18(26)11-17(23)5/h7-11,13H,6,12H2,1-5H3,(H,27,28)
InChIKeySIRGGUYWRXSGGY-UHFFFAOYSA-N
XLogP6.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)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-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19212856
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218177
[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55998484
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19218525
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 2241885
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (CID 19218455) is ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COc1c(C)cc(Br)cc1C.
What is the InChIKey of ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is SIRGGUYWRXSGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4S/c1-6-30-25(29)22-20(19-8-7-14(2)9-15(19)3)13-32-24(22)27-21(28)12-31-23-16(4)10-18(26)11-17(23)5/h7-11,13H,6,12H2,1-5H3,(H,27,28).
What are the key properties of ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 516.46 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19218455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).