methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate

C11H8Br2O2S — CID 131377230

IUPACmethyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(Br)c2c1CBr
InChIInChI=1S/C11H8Br2O2S/c1-15-11(14)10-6(5-12)9-7(13)3-2-4-8(9)16-10/h2-4H,5H2,1H3
InChIKeyMOPLUOBIZQHVEH-UHFFFAOYSA-N
MW364.06 g/mol
LogP4.35
Rot. Bonds2

About methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate

methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate (PubChem CID 131377230) has the molecular formula C11H8Br2O2S and a molecular weight of 364.06 g/mol. Its IUPAC name is methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate
PubChem CID131377230
Molecular FormulaC11H8Br2O2S
Molecular Weight364.06 g/mol
Exact Mass361.86
IUPAC Namemethyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(Br)c2c1CBr
InChIInChI=1S/C11H8Br2O2S/c1-15-11(14)10-6(5-12)9-7(13)3-2-4-8(9)16-10/h2-4H,5H2,1H3
InChIKeyMOPLUOBIZQHVEH-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.06
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-3-hydroxy-1-benzothiophene-2-carboxylate
CID 137345923
ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 152677428
ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577528
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate
CID 111488335
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889134
methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889154
3-amino-4-bromo-N-(1-hydroxy-3-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106174276

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate (CID 131377230) is methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(Br)c2c1CBr.
What is the InChIKey of methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is MOPLUOBIZQHVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2O2S/c1-15-11(14)10-6(5-12)9-7(13)3-2-4-8(9)16-10/h2-4H,5H2,1H3.
What are the key properties of methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate?
methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 364.06 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 131377230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).