methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C12H13Br2FO5S — CID 86600652

IUPACmethyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)c(Br)c1OC(F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H13Br2FO5S/c1-12(2,3)20-11(17)9(15)19-6-5(13)8(14)21-7(6)10(16)18-4/h9H,1-4H3
InChIKeyBKPRTTMRYPHUEY-UHFFFAOYSA-N
MW448.10 g/mol
LogP4.08
Rot. Bonds4

About methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 86600652) has the molecular formula C12H13Br2FO5S and a molecular weight of 448.10 g/mol. Its IUPAC name is methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID86600652
Molecular FormulaC12H13Br2FO5S
Molecular Weight448.10 g/mol
Exact Mass445.88
IUPAC Namemethyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)c(Br)c1OC(F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H13Br2FO5S/c1-12(2,3)20-11(17)9(15)19-6-5(13)8(14)21-7(6)10(16)18-4/h9H,1-4H3
InChIKeyBKPRTTMRYPHUEY-UHFFFAOYSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.10
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 86600652) is methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(Br)c(Br)c1OC(F)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is BKPRTTMRYPHUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2FO5S/c1-12(2,3)20-11(17)9(15)19-6-5(13)8(14)21-7(6)10(16)18-4/h9H,1-4H3.
What are the key properties of methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 448.10 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibromo-3-[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 86600652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).