dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate

C13H11BrO4S — CID 166823950

IUPACdimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc2scc(Br)c2c1
InChIInChI=1S/C13H11BrO4S/c1-17-12(15)11(13(16)18-2)7-3-4-10-8(5-7)9(14)6-19-10/h3-6,11H,1-2H3
InChIKeyHYNCTESFTVEWAH-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.09
Rot. Bonds3

About dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate

dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate (PubChem CID 166823950) has the molecular formula C13H11BrO4S and a molecular weight of 343.20 g/mol. Its IUPAC name is dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate
PubChem CID166823950
Molecular FormulaC13H11BrO4S
Molecular Weight343.20 g/mol
Exact Mass341.96
IUPAC Namedimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc2scc(Br)c2c1
InChIInChI=1S/C13H11BrO4S/c1-17-12(15)11(13(16)18-2)7-3-4-10-8(5-7)9(14)6-19-10/h3-6,11H,1-2H3
InChIKeyHYNCTESFTVEWAH-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(1-benzothiophen-5-yl)propanedioate
CID 166823903
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate
CID 166823964
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
methyl (2R)-2-amino-2-(3,4-dibromophenyl)acetate
CID 130927845
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115071904
methyl 2-amino-2-(1-benzothiophen-3-yl)acetate;hydrochloride
CID 68972931
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate
CID 67959278
N-(5-bromo-1-benzothiophen-3-yl)acetamide
CID 615287

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate?
The IUPAC name of dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate (CID 166823950) is dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate is COC(=O)C(C(=O)OC)c1ccc2scc(Br)c2c1.
What is the InChIKey of dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate?
The InChIKey is HYNCTESFTVEWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4S/c1-17-12(15)11(13(16)18-2)7-3-4-10-8(5-7)9(14)6-19-10/h3-6,11H,1-2H3.
What are the key properties of dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate?
dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate has a molecular weight of 343.20 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate is sourced from PubChem (CID 166823950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).