C17H21N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)74AF
FormulaC17H21N3O2S
IUPAC InChI Key
QMFOXZXFXUJYET-ISLYRVAYSA-N
IUPAC InChI
InChI=1S/C17H21N3O2S/c1-4-22-14-5-6-15-12(10-14)9-13-11-20(7-8-21-3)17(18-2)23-16(13)19-15/h5-6,9-10H,4,7-8,11H2,1-3H3/b18-17+
IUPAC Name
7-ethoxy-3-(2-methoxyethyl)-N-methyl-4H-[1,3]thiazino[6,5-b]quinolin-2-imine
Common Name
Canonical SMILES (Daylight)
COCCN1CC2=CC3=CC(=CC=[C]3=[N]=C2S/C/1=N/C)OCC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825986
ChEMBL ID 3302425
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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Current Processing StateCompleted
Total Processing Time2:33:35 (hh:mm:ss)

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