methyl 5-amino-4-bromothiophene-2-carboxylate

C6H6BrNO2S — CID 71756534

IUPACmethyl 5-amino-4-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(N)s1
InChIInChI=1S/C6H6BrNO2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,8H2,1H3
InChIKeyRYHZBKZOGZTSDD-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.88
Rot. Bonds1

About methyl 5-amino-4-bromothiophene-2-carboxylate

methyl 5-amino-4-bromothiophene-2-carboxylate (PubChem CID 71756534) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is methyl 5-amino-4-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-bromothiophene-2-carboxylate
PubChem CID71756534
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Namemethyl 5-amino-4-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(N)s1
InChIInChI=1S/C6H6BrNO2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,8H2,1H3
InChIKeyRYHZBKZOGZTSDD-UHFFFAOYSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-bromothiophene-2-carboxylate?
The IUPAC name of methyl 5-amino-4-bromothiophene-2-carboxylate (CID 71756534) is methyl 5-amino-4-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-bromothiophene-2-carboxylate is COC(=O)c1cc(Br)c(N)s1.
What is the InChIKey of methyl 5-amino-4-bromothiophene-2-carboxylate?
The InChIKey is RYHZBKZOGZTSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,8H2,1H3.
What are the key properties of methyl 5-amino-4-bromothiophene-2-carboxylate?
methyl 5-amino-4-bromothiophene-2-carboxylate has a molecular weight of 236.09 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-bromothiophene-2-carboxylate is sourced from PubChem (CID 71756534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).