C19H14F3N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3AN2
FormulaC19H14F3N3O4S
IUPAC InChI Key
DNQKACXGGJANJU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H14F3N3O4S/c20-19(21,22)16-9-12(13-2-1-6-27-13)24-18(25-16)30-7-5-17(26)23-11-3-4-14-15(8-11)29-10-28-14/h1-4,6,8-9H,5,7,10H2,(H,23,26)
IUPAC Name
N-(1,3-benzodioxol-5-yl)-3-[4-furan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc2c(c1)OCO2)CCS[C]1=[N]=[C](=CC(=[N]=1)c1ccco1)C(F)(F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1795525
ChEMBL ID 1392518
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time5:26:05 (hh:mm:ss)

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