(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate

C14H13BrO4S — CID 8631233

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
SMILESCOc1cc(COC(=O)c2cccs2)c(OC)cc1Br
InChIInChI=1S/C14H13BrO4S/c1-17-11-7-10(15)12(18-2)6-9(11)8-19-14(16)13-4-3-5-20-13/h3-7H,8H2,1-2H3
InChIKeyOPRUZBJMNHNLDJ-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.88
Rot. Bonds5

About (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate

(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate (PubChem CID 8631233) has the molecular formula C14H13BrO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
PubChem CID8631233
Molecular FormulaC14H13BrO4S
Molecular Weight357.23 g/mol
Exact Mass355.97
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
SMILESCOc1cc(COC(=O)c2cccs2)c(OC)cc1Br
InChIInChI=1S/C14H13BrO4S/c1-17-11-7-10(15)12(18-2)6-9(11)8-19-14(16)13-4-3-5-20-13/h3-7H,8H2,1-2H3
InChIKeyOPRUZBJMNHNLDJ-UHFFFAOYSA-N
XLogP3.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate
CID 7835083
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8649028
(2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 9061154
(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
CID 8821021
(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate
CID 8803838
(2-bromo-4,5-dimethoxyphenyl)methyl 5-chlorothiophene-2-carboxylate
CID 8939939
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate
CID 7852923
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl thiophene-2-carboxylate
CID 9417998
N-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 24637880
aminomethyl thiophene-2-carboxylate
CID 142796710
tert-butyl N-(3-bromo-4-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamate
CID 67447629
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate (CID 8631233) is (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate is COc1cc(COC(=O)c2cccs2)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate?
The InChIKey is OPRUZBJMNHNLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S/c1-17-11-7-10(15)12(18-2)6-9(11)8-19-14(16)13-4-3-5-20-13/h3-7H,8H2,1-2H3.
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate?
(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate has a molecular weight of 357.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate is sourced from PubChem (CID 8631233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).