C19H16N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z0WF
FormulaC19H16N4O3S
IUPAC InChI Key
PDEWROFSCBMRCQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16N4O3S/c1-26-9-8-21-18(24)14(11-20)16-12-5-2-3-6-13(12)17(22-16)23-19(25)15-7-4-10-27-15/h2-7,10H,8-9H2,1H3,(H,21,24)(H,23,25)
IUPAC Name
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
Common Name
Canonical SMILES (Daylight)
COCCNC(=O)/C(=[C]/1\[N]=C(c2c1cccc2)NC(=O)c1cccs1)/C#N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727210
ChEMBL ID 1493536
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:45:48 (hh:mm:ss)

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