C20H19N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OFWH
FormulaC20H19N3OS
IUPAC InChI Key
BJSGRMIGVJFGSS-LPYMAVHISA-N
IUPAC InChI
InChI=1S/C20H19N3OS/c1-12-7-10-19(25-12)13(2)22-23-20(24)16-11-18(14-8-9-14)21-17-6-4-3-5-15(16)17/h3-7,10-11,14H,8-9H2,1-2H3,(H,23,24)/b22-13+
IUPAC Name
2-cyclopropyl-N-[1-(5-methylthiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(s1)/C(=N/NC(=O)C1=CC(=[N]=[C]2=CC=CC=C12)C1CC1)/C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823665
ChEMBL ID 3191036
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:54:04 (hh:mm:ss)

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