C19H20FNO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3ZQR
FormulaC19H20FNO5S
IUPAC InChI Key
YBLHHPCPLIJUSF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20FNO5S/c1-4-10-26-18(23)14-11(3)15(19(24)25-5-2)27-17(14)21-16(22)12-8-6-7-9-13(12)20/h6-9H,4-5,10H2,1-3H3,(H,21,22)
IUPAC Name
O2-ethyl O4-propyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
Common Name
Canonical SMILES (Daylight)
CCCOC(=O)c1c(sc(c1C)C(=O)OCC)NC(=O)c1ccccc1F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022626
ChEMBL ID 2392580
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:08:46 (hh:mm:ss)

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