C18H20N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XDMF
FormulaC18H20N2O3S
IUPAC InChI Key
VPDMSZXGKGPHEP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N2O3S/c1-13(21)19-14-4-2-5-15(12-14)20-17(22)18(7-9-23-10-8-18)16-6-3-11-24-16/h2-6,11-12H,7-10H2,1H3,(H,19,21)(H,20,22)
IUPAC Name
N-(3-acetamidophenyl)-4-thiophen-2-yloxane-4-carboxamide
Common Name
Canonical SMILES (Daylight)
CC(=O)Nc1cccc(c1)NC(=O)C1(CCOCC1)c1cccs1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805138
ChEMBL ID 1593624
Visibility Public
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NMR Parameters

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 Time2:02:26 (hh:mm:ss)

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