methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate

C11H9BrO4S — CID 11244017

IUPACmethyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(c2cc(Br)cs2)O1
InChIInChI=1S/C11H9BrO4S/c1-11(9-3-6(12)5-17-9)8(13)4-7(16-11)10(14)15-2/h3-5H,1-2H3
InChIKeyXQJZHAUMCAIKFO-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.38
Rot. Bonds2

About methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate

methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate (PubChem CID 11244017) has the molecular formula C11H9BrO4S and a molecular weight of 317.16 g/mol. Its IUPAC name is methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate
PubChem CID11244017
Molecular FormulaC11H9BrO4S
Molecular Weight317.16 g/mol
Exact Mass315.94
IUPAC Namemethyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(c2cc(Br)cs2)O1
InChIInChI=1S/C11H9BrO4S/c1-11(9-3-6(12)5-17-9)8(13)4-7(16-11)10(14)15-2/h3-5H,1-2H3
InChIKeyXQJZHAUMCAIKFO-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate?
The IUPAC name of methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate (CID 11244017) is methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate?
The canonical SMILES for methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate is COC(=O)C1=CC(=O)C(C)(c2cc(Br)cs2)O1.
What is the InChIKey of methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate?
The InChIKey is XQJZHAUMCAIKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4S/c1-11(9-3-6(12)5-17-9)8(13)4-7(16-11)10(14)15-2/h3-5H,1-2H3.
What are the key properties of methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate?
methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate has a molecular weight of 317.16 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromothiophen-2-yl)-5-methyl-4-oxofuran-2-carboxylate is sourced from PubChem (CID 11244017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).