methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate

C11H9BrO3S — CID 121413713

IUPACmethyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(Br)c(OC)c2s1
InChIInChI=1S/C11H9BrO3S/c1-14-9-7(12)4-3-6-5-8(11(13)15-2)16-10(6)9/h3-5H,1-2H3
InChIKeyOMHWEYJKNDHUPP-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.46
Rot. Bonds2

About methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate

methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 121413713) has the molecular formula C11H9BrO3S and a molecular weight of 301.16 g/mol. Its IUPAC name is methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
PubChem CID121413713
Molecular FormulaC11H9BrO3S
Molecular Weight301.16 g/mol
Exact Mass299.95
IUPAC Namemethyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(Br)c(OC)c2s1
InChIInChI=1S/C11H9BrO3S/c1-14-9-7(12)4-3-6-5-8(11(13)15-2)16-10(6)9/h3-5H,1-2H3
InChIKeyOMHWEYJKNDHUPP-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate (CID 121413713) is methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate is COC(=O)c1cc2ccc(Br)c(OC)c2s1.
What is the InChIKey of methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is OMHWEYJKNDHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3S/c1-14-9-7(12)4-3-6-5-8(11(13)15-2)16-10(6)9/h3-5H,1-2H3.
What are the key properties of methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate?
methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 301.16 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 121413713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).