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

C16H15BrO4S — CID 9061154

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1cc(Br)c(COC(=O)/C=C/c2cccs2)cc1OC
InChIInChI=1S/C16H15BrO4S/c1-19-14-8-11(13(17)9-15(14)20-2)10-21-16(18)6-5-12-4-3-7-22-12/h3-9H,10H2,1-2H3/b6-5+
InChIKeyWAFIWHSGFSDPDP-AATRIKPKSA-N
MW383.26 g/mol
LogP4.28
Rot. Bonds6

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

(2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 9061154) has the molecular formula C16H15BrO4S and a molecular weight of 383.26 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID9061154
Molecular FormulaC16H15BrO4S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1cc(Br)c(COC(=O)/C=C/c2cccs2)cc1OC
InChIInChI=1S/C16H15BrO4S/c1-19-14-8-11(13(17)9-15(14)20-2)10-21-16(18)6-5-12-4-3-7-22-12/h3-9H,10H2,1-2H3/b6-5+
InChIKeyWAFIWHSGFSDPDP-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

(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8649028
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate
CID 7852923
2-methylsulfanylethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78790183
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
(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
[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
2-ethoxyethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78788566
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate (CID 9061154) is (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate is COc1cc(Br)c(COC(=O)/C=C/c2cccs2)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is WAFIWHSGFSDPDP-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15BrO4S/c1-19-14-8-11(13(17)9-15(14)20-2)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 (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
(2-bromo-4,5-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 (2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 9061154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).