C16H19N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JQ3V
FormulaC16H19N3O4S
IUPAC InChI Key
CTHWZTMHSCEANR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19N3O4S/c1-16(2)7-10-11(8-17)14(24-12(10)9-23-16)18-13(20)15(21)19-3-5-22-6-4-19/h3-7,9H2,1-2H3,(H,18,20)
IUPAC Name
N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[4,5-d]pyran-2-yl)-2-morpholin-4-yl-2-oxoacetamide
Common Name
Canonical SMILES (Daylight)
N#Cc1c(NC(=O)C(=O)N2CCOCC2)sc2c1CC(C)(C)OC2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734410
ChEMBL ID 1704630
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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Data

Current Processing StateCompleted
Total Processing Time1:54:29 (hh:mm:ss)

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