3-Methoxy-2-(2-methylphenyl)-1-benzothiophene | C16H14OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UN3J
FormulaC16H14OS
IUPAC InChI Key
YWWZXIHQKTUVAM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14OS/c1-11-7-3-4-8-12(11)16-15(17-2)13-9-5-6-10-14(13)18-16/h3-10H,1-2H3
IUPAC Name
Common Name3-Methoxy-2-(2-methylphenyl)-1-benzothiophene
Canonical SMILES (Daylight)
COc1c(sc2c1cccc2)c1ccccc1C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID206179
ChemSpider ID24656959
ChEMBL ID 608720
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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