4-(4-Methoxyphenyl)-1-nitroso-2-oxo-6-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile | C17H11N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L7D8
FormulaC17H11N3O3S
IUPAC InChI Key
QXYWLVXTCKVYOL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H11N3O3S/c1-23-12-6-4-11(5-7-12)13-9-15(16-3-2-8-24-16)20(19-22)17(21)14(13)10-18/h2-9H,1H3
IUPAC Name
Common Name4-(4-Methoxyphenyl)-1-nitroso-2-oxo-6-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile
Canonical SMILES (Daylight)
N#Cc1c(cc(n(c1=O)N=O)c1cccs1)c1ccc(cc1)OC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338964
ChemSpider ID31118491
ChEMBL ID 2235183
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 16:26:01 (hh:mm:ss)

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