ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C12H13BrO3S2 — CID 15885619

IUPACethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCC(Br)C2=O
InChIInChI=1S/C12H13BrO3S2/c1-3-16-11(15)10-6-4-5-7(13)9(14)8(6)12(17-2)18-10/h7H,3-5H2,1-2H3
InChIKeyAIDQSXDEJSFUPR-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.54
Rot. Bonds3

About ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 15885619) has the molecular formula C12H13BrO3S2 and a molecular weight of 349.27 g/mol. Its IUPAC name is ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID15885619
Molecular FormulaC12H13BrO3S2
Molecular Weight349.27 g/mol
Exact Mass347.95
IUPAC Nameethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCC(Br)C2=O
InChIInChI=1S/C12H13BrO3S2/c1-3-16-11(15)10-6-4-5-7(13)9(14)8(6)12(17-2)18-10/h7H,3-5H2,1-2H3
InChIKeyAIDQSXDEJSFUPR-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 3808655
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 2778758
ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2778882
ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
CID 70033765
ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate
CID 126604691
ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820170
ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
CID 103505922
ethyl 3-hydroxy-4-methylsulfanyl-2H-thieno[3,4-b]furan-2-ide-6-carboxylate;yttrium
CID 134859006

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 15885619) is ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC)c2c1CCC(Br)C2=O.
What is the InChIKey of ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is AIDQSXDEJSFUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3S2/c1-3-16-11(15)10-6-4-5-7(13)9(14)8(6)12(17-2)18-10/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 349.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 15885619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).