(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate

C16H15BrO4S — CID 8649028

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2cccs2)c(OC)cc1Br
InChIInChI=1S/C16H15BrO4S/c1-19-14-9-13(17)15(20-2)8-11(14)10-21-16(18)6-5-12-4-3-7-22-12/h3-9H,10H2,1-2H3/b6-5+
InChIKeyUBEJEMUGNZILQV-AATRIKPKSA-N
MW383.26 g/mol
LogP4.28
Rot. Bonds6

About (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate

(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8649028) has the molecular formula C16H15BrO4S and a molecular weight of 383.26 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8649028
Molecular FormulaC16H15BrO4S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2cccs2)c(OC)cc1Br
InChIInChI=1S/C16H15BrO4S/c1-19-14-9-13(17)15(20-2)8-11(14)10-21-16(18)6-5-12-4-3-7-22-12/h3-9H,10H2,1-2H3/b6-5+
InChIKeyUBEJEMUGNZILQV-AATRIKPKSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 9061154
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate
CID 7852923
(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
CID 8631233
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2494858
(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate
CID 7835083
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768
2-methylsulfanylethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78790183
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3994895
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653720
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate (CID 8649028) is (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate is COc1cc(COC(=O)/C=C/c2cccs2)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is UBEJEMUGNZILQV-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15BrO4S/c1-19-14-9-13(17)15(20-2)8-11(14)10-21-16(18)6-5-12-4-3-7-22-12/h3-9H,10H2,1-2H3/b6-5+.
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 383.26 g/mol, XLogP of 4.28, 6 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 (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8649028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).