C16H19N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CMX3
FormulaC16H19N3O4S
IUPAC InChI Key
UQDJOOXFMJQKKM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19N3O4S/c1-19-15-11-6-3-4-7-13(11)24(21,22)10-12(15)14(18-19)16(20)17-8-5-9-23-2/h3-4,6-7H,5,8-10H2,1-2H3,(H,17,20)
IUPAC Name
N-(3-methoxypropyl)-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
Common Name
Canonical SMILES (Daylight)
COCCCNC(=O)c1nn(c2c1CS(=O)(=O)c1c2cccc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719579
ChEMBL ID 1333244
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 Time2:08:24 (hh:mm:ss)

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