C17H18N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VHAK
FormulaC17H18N4O3S
IUPAC InChI Key
WXOVBJDPOKOEOS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N4O3S/c1-3-24-17(23)13-8-12(20-21(13)2)15(22)19-16-11(9-18)10-6-4-5-7-14(10)25-16/h8H,3-7H2,1-2H3,(H,19,22)
IUPAC Name
ethyl 5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2-methylpyrazole-3-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1cc(nn1C)C(=O)Nc1sc2c(c1C#N)CCCC2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719522
ChEMBL ID 1332031
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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 Time2:49:46 (hh:mm:ss)

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