C14H17NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZSS8
FormulaC14H17NO3S
IUPAC InChI Key
WYKYJHPEZJYREM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17NO3S/c1-8(2)18-12-10-7-9(17-4)5-6-11(10)19-13(12)14(16)15-3/h5-8H,1-4H3,(H,15,16)
IUPAC Name
5-methoxy-N-methyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
Common Name
Canonical SMILES (Daylight)
CNC(=O)c1sc2c(c1OC(C)C)cc(cc2)OC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355947
ChEMBL ID 404794
Visibility Public
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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 Time1 day, 2:56:34 (hh:mm:ss)

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