C20H19NO3S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DCKE
FormulaC20H19NO3S3
IUPAC InChI Key
SEFQFOATCPAKJW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19NO3S3/c1-25-17-8-4-7-16(14-17)18-9-3-2-6-15(18)11-12-19(22)21-27(23,24)20-10-5-13-26-20/h2-10,13-14H,11-12H2,1H3,(H,21,22)
IUPAC Name
3-[2-(3-methylsulfanylphenyl)phenyl]-N-thiophen-2-ylsulfonylpropanamide
Common Name
Canonical SMILES (Daylight)
CSc1cccc(c1)c1ccccc1CCC(=O)NS(=O)(=O)c1cccs1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907847
ChEMBL ID 315974
Visibility Public
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1H NMR Spectrum

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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 Time2:12:23 (hh:mm:ss)

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