C20H15FN4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D3M4
FormulaC20H15FN4O3S
IUPAC InChI Key
GVCUFWYOTMZAKO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15FN4O3S/c21-15-7-1-2-8-16(15)23-17(26)12-24-18-14(6-3-9-22-18)19(27)25(20(24)28)11-13-5-4-10-29-13/h1-10H,11-12H2,(H,23,26)
IUPAC Name
2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-e]pyrimidin-1-yl]-N-(2-fluorophenyl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Cn1c2=[N]=[CH]=CC=c2c(=O)n(c1=O)Cc1cccs1)Nc1ccccc1F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805093
ChEMBL ID 1592559
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
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Current Processing StateCompleted
Total Processing Time6:32:28 (hh:mm:ss)

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