N-[2-(3-Chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]propanamide | C14H14ClN3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZS41
FormulaC14H14ClN3OS
IUPAC InChI Key
ZSLRPROQILTXPL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14ClN3OS/c1-2-13(19)16-14-11-7-20-8-12(11)17-18(14)10-5-3-4-9(15)6-10/h3-6H,2,7-8H2,1H3,(H,16,19)
IUPAC Name
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-d]pyrazol-3-yl]propanamide
Common NameN-[2-(3-Chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]propanamide
Canonical SMILES (Daylight)
CCC(=O)Nc1c2CSCc2nn1c1cccc(c1)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID286162
ChemSpider ID4198523
ChEMBL ID 1578477
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:49:06 (hh:mm:ss)

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