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

C15H15BrO4S — CID 7837853

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate
SMILESCOc1cc(COC(=O)c2ccc(C)s2)c(OC)cc1Br
InChIInChI=1S/C15H15BrO4S/c1-9-4-5-14(21-9)15(17)20-8-10-6-13(19-3)11(16)7-12(10)18-2/h4-7H,8H2,1-3H3
InChIKeyCITGSQKJTHWRRJ-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.19
Rot. Bonds5

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

(4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate (PubChem CID 7837853) has the molecular formula C15H15BrO4S and a molecular weight of 371.25 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate
PubChem CID7837853
Molecular FormulaC15H15BrO4S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate
SMILESCOc1cc(COC(=O)c2ccc(C)s2)c(OC)cc1Br
InChIInChI=1S/C15H15BrO4S/c1-9-4-5-14(21-9)15(17)20-8-10-6-13(19-3)11(16)7-12(10)18-2/h4-7H,8H2,1-3H3
InChIKeyCITGSQKJTHWRRJ-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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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate (CID 7837853) is (4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate is COc1cc(COC(=O)c2ccc(C)s2)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl 5-methylthiophene-2-carboxylate?
The InChIKey is CITGSQKJTHWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S/c1-9-4-5-14(21-9)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 5-methylthiophene-2-carboxylate?
(4-bromo-2,5-dimethoxyphenyl)methyl 5-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 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).