C18H19ClN2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RYY6
FormulaC18H19ClN2O2S
IUPAC InChI Key
OYKHHQAWSUMKQN-MDZDMXLPSA-N
IUPAC InChI
InChI=1S/C18H19ClN2O2S/c1-2-21(18(23)10-9-16-4-3-11-24-16)13-17(22)20-12-14-5-7-15(19)8-6-14/h3-11H,2,12-13H2,1H3,(H,20,22)/b10-9+
IUPAC Name
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide
Common Name
Canonical SMILES (Daylight)
CCN(C(=O)/C=C/c1cccs1)CC(=O)NCc1ccc(cc1)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727308
ChEMBL ID 1495794
Visibility Public
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Molecular Dynamics (MD) Files

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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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Data

Current Processing StateCompleted
Total Processing Time23:05:43 (hh:mm:ss)

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