(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate

C15H15BrO4S — CID 7835083

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate
SMILESCOc1cc(COC(=O)c2sccc2C)c(OC)cc1Br
InChIInChI=1S/C15H15BrO4S/c1-9-4-5-21-14(9)15(17)20-8-10-6-13(19-3)11(16)7-12(10)18-2/h4-7H,8H2,1-3H3
InChIKeyYDCRMRILDLNKLY-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.19
Rot. Bonds5

About (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate

(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate (PubChem CID 7835083) has the molecular formula C15H15BrO4S and a molecular weight of 371.25 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate
PubChem CID7835083
Molecular FormulaC15H15BrO4S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate
SMILESCOc1cc(COC(=O)c2sccc2C)c(OC)cc1Br
InChIInChI=1S/C15H15BrO4S/c1-9-4-5-21-14(9)15(17)20-8-10-6-13(19-3)11(16)7-12(10)18-2/h4-7H,8H2,1-3H3
InChIKeyYDCRMRILDLNKLY-UHFFFAOYSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
CID 8631233
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8649028
2-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-4-methoxybenzamide
CID 18143078
(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
CID 8821021
(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate
CID 8803838
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate
CID 7852923
(5-bromo-2-methoxy-4-methylphenyl)-(3-methoxythiophen-2-yl)methanone
CID 81127883
(2,5-dimethoxyphenyl)methyl 5-bromo-3-methylfuran-2-carboxylate
CID 78888306
(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8939086
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502549
(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
CID 8947394

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate (CID 7835083) is (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate is COc1cc(COC(=O)c2sccc2C)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate?
The InChIKey is YDCRMRILDLNKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S/c1-9-4-5-21-14(9)15(17)20-8-10-6-13(19-3)11(16)7-12(10)18-2/h4-7H,8H2,1-3H3.
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate?
(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate has a molecular weight of 371.25 g/mol, XLogP of 4.19, 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 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7835083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).