ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate

C13H13BrO4S — CID 14469048

IUPACethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CS)oc2cc(Br)c(OC)cc12
InChIInChI=1S/C13H13BrO4S/c1-3-17-13(15)12-7-4-10(16-2)8(14)5-9(7)18-11(12)6-19/h4-5,19H,3,6H2,1-2H3
InChIKeyMPAHUWWSPGGRMF-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.81
Rot. Bonds4

About ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate

ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate (PubChem CID 14469048) has the molecular formula C13H13BrO4S and a molecular weight of 345.21 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
PubChem CID14469048
Molecular FormulaC13H13BrO4S
Molecular Weight345.21 g/mol
Exact Mass343.97
IUPAC Nameethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CS)oc2cc(Br)c(OC)cc12
InChIInChI=1S/C13H13BrO4S/c1-3-17-13(15)12-7-4-10(16-2)8(14)5-9(7)18-11(12)6-19/h4-5,19H,3,6H2,1-2H3
InChIKeyMPAHUWWSPGGRMF-UHFFFAOYSA-N
XLogP3.81
TPSA48.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979397
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethyl 5-[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 53392085
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 71734772
methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 162342579
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979399
3,7-dibromo-2-methoxy-8-methyldibenzofuran
CID 159921662

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate (CID 14469048) is ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CS)oc2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate?
The InChIKey is MPAHUWWSPGGRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4S/c1-3-17-13(15)12-7-4-10(16-2)8(14)5-9(7)18-11(12)6-19/h4-5,19H,3,6H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate?
ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate has a molecular weight of 345.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 14469048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).