C20H16N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SSNU
FormulaC20H16N4O2S
IUPAC InChI Key
UGCHTGPPBCGCKH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16N4O2S/c1-13-9-10-24-17(11-13)22-19(23-20(24)26)27-12-18(25)21-16-8-4-6-14-5-2-3-7-15(14)16/h2-11H,12H2,1H3,(H,21,25)
IUPAC Name
2-(8-methyl-4-oxopyrido[2,1-d][1,3,5]triazin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cccc2c1cccc2)CS[C]1=[N]=[C](=O)n2c(=[N]=1)cc(cc2)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727225
ChEMBL ID 1493950
Visibility Public
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NMR Parameters

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 Time10:22:02 (hh:mm:ss)

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