ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate

C20H25BrO3S — CID 59356051

IUPACethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CC(C)C)Oc2cc(C)c(Br)c(C)c2)s1
InChIInChI=1S/C20H25BrO3S/c1-6-23-20(22)18-8-7-17(25-18)16(9-12(2)3)24-15-10-13(4)19(21)14(5)11-15/h7-8,10-12,16H,6,9H2,1-5H3
InChIKeyISOKABJBUSVREJ-UHFFFAOYSA-N
MW425.39 g/mol
LogP6.47
Rot. Bonds7

About ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate

ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate (PubChem CID 59356051) has the molecular formula C20H25BrO3S and a molecular weight of 425.39 g/mol. Its IUPAC name is ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate
PubChem CID59356051
Molecular FormulaC20H25BrO3S
Molecular Weight425.39 g/mol
Exact Mass424.07
IUPAC Nameethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CC(C)C)Oc2cc(C)c(Br)c(C)c2)s1
InChIInChI=1S/C20H25BrO3S/c1-6-23-20(22)18-8-7-17(25-18)16(9-12(2)3)24-15-10-13(4)19(21)14(5)11-15/h7-8,10-12,16H,6,9H2,1-5H3
InChIKeyISOKABJBUSVREJ-UHFFFAOYSA-N
XLogP6.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.39
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-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

5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylic acid
CID 59355984
3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950905
ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3,3-trifluoropropyl]thiophene-2-carboxylate
CID 89138604
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate
CID 163776593
ethyl 5-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carboxylate
CID 67484909
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951258
ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate
CID 67484580
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
CID 67484996
3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276155
2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 107725139
3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 162603928

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate (CID 59356051) is ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(CC(C)C)Oc2cc(C)c(Br)c(C)c2)s1.
What is the InChIKey of ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate?
The InChIKey is ISOKABJBUSVREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrO3S/c1-6-23-20(22)18-8-7-17(25-18)16(9-12(2)3)24-15-10-13(4)19(21)14(5)11-15/h7-8,10-12,16H,6,9H2,1-5H3.
What are the key properties of ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate?
ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate has a molecular weight of 425.39 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carboxylate is sourced from PubChem (CID 59356051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).