C20H19N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ESLF
FormulaC20H19N5OS
IUPAC InChI Key
HFOVOEVOUXACPM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19N5OS/c1-11-8-12(2)17(13(3)9-11)24-18(26)14-4-5-15-16(10-14)27-20(23-15)25-19-21-6-7-22-19/h4-10,21,25H,1-3H3,(H,24,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cc(C)c(c(c1)C)NC(=O)C1=CC=[C]2=[N]=C(SC2=C1)NC1=[N]=[CH]=CN1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907857
ChEMBL ID 312888
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:29:43 (hh:mm:ss)

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