C20H14F3NO3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W9JD
FormulaC20H14F3NO3S2
IUPAC InChI Key
JHYACVDHJLEHDS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14F3NO3S2/c1-24(14-6-4-5-13(10-14)20(21,22)23)19(25)16-9-12-11-29(26,27)17-8-3-2-7-15(17)18(12)28-16/h2-10H,11H2,1H3
IUPAC Name
N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[4,5-c]thiochromene-2-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(N(c1cccc(c1)C(F)(F)F)C)c1cc2c(s1)c1ccccc1S(=O)(=O)C2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713896
ChEMBL ID 592571
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 Time1:56:44 (hh:mm:ss)

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