methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate

C16H14BrFO5S — CID 68837632

IUPACmethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C16H14BrFO5S/c1-3-22-11(19)8-23-13-12(17)14(24-15(13)16(20)21-2)9-4-6-10(18)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyWMACFAPPYRETTA-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.05
Rot. Bonds6

About methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 68837632) has the molecular formula C16H14BrFO5S and a molecular weight of 417.25 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate
PubChem CID68837632
Molecular FormulaC16H14BrFO5S
Molecular Weight417.25 g/mol
Exact Mass415.97
IUPAC Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C16H14BrFO5S/c1-3-22-11(19)8-23-13-12(17)14(24-15(13)16(20)21-2)9-4-6-10(18)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyWMACFAPPYRETTA-UHFFFAOYSA-N
XLogP4.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate (CID 68837632) is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2ccc(F)cc2)c1Br.
What is the InChIKey of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is WMACFAPPYRETTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO5S/c1-3-22-11(19)8-23-13-12(17)14(24-15(13)16(20)21-2)9-4-6-10(18)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate?
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 417.25 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 68837632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).