4-(4-Chlorophenyl)-2-oxo-1,5-dihydro-2H-thiochromeno[4,3-b]pyridine-3-carbonitrile | C19H11ClN2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A3AA
FormulaC19H11ClN2OS
IUPAC InChI Key
NJDZQHHWGFAOPP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H11ClN2OS/c20-12-7-5-11(6-8-12)17-14(9-21)19(23)22-18-13-3-1-2-4-16(13)24-10-15(17)18/h1-8H,10H2,(H,22,23)
IUPAC Name
4-(4-chlorophenyl)-2-oxo-1,5-dihydrothiochromeno[3,4-e]pyridine-3-carbonitrile
Common Name4-(4-Chlorophenyl)-2-oxo-1,5-dihydro-2H-thiochromeno[4,3-b]pyridine-3-carbonitrile
Canonical SMILES (Daylight)
N#Cc1c(=O)[nH]c2c(c1c1ccc(cc1)Cl)CSc1c2cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335711
ChemSpider ID357747
ChEMBL ID 1980504
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 3:40:25 (hh:mm:ss)

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