methyl 5-bromo-1-benzothiophene-2-carboxylate

C10H7BrO2S — CID 2824065

IUPACmethyl 5-bromo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C10H7BrO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
InChIKeyXDYVZHUZZZKQOS-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.45
Rot. Bonds1

About methyl 5-bromo-1-benzothiophene-2-carboxylate

methyl 5-bromo-1-benzothiophene-2-carboxylate (PubChem CID 2824065) has the molecular formula C10H7BrO2S and a molecular weight of 271.14 g/mol. Its IUPAC name is methyl 5-bromo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-benzothiophene-2-carboxylate
PubChem CID2824065
Molecular FormulaC10H7BrO2S
Molecular Weight271.14 g/mol
Exact Mass269.94
IUPAC Namemethyl 5-bromo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C10H7BrO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
InChIKeyXDYVZHUZZZKQOS-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-1-benzothiophene-2-carboxylate (CID 2824065) is methyl 5-bromo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(Br)ccc2s1.
What is the InChIKey of methyl 5-bromo-1-benzothiophene-2-carboxylate?
The InChIKey is XDYVZHUZZZKQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3.
What are the key properties of methyl 5-bromo-1-benzothiophene-2-carboxylate?
methyl 5-bromo-1-benzothiophene-2-carboxylate has a molecular weight of 271.14 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2824065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).