C20H18N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X54A
FormulaC20H18N2O2S
IUPAC InChI Key
MTJJDJFSYJOHJV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N2O2S/c1-14-12-16(21-19(23)13-15-6-3-2-4-7-15)9-10-17(14)22-20(24)18-8-5-11-25-18/h2-12H,13H2,1H3,(H,21,23)(H,22,24)
IUPAC Name
N-[2-methyl-4-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(Cc1ccccc1)Nc1ccc(c(c1)C)NC(=O)c1cccs1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734384
ChEMBL ID 1704208
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time4:42:03 (hh:mm:ss)

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