Ethyl8-methoxy-4,9-dioxo-4,9-dihydronaphtho[2,3-b]thiophene-2-carboxylate | C16H12O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0IA1
FormulaC16H12O5S
IUPAC InChI Key
XOIBZVUUJXUKNS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O5S/c1-3-21-16(19)11-7-9-13(17)8-5-4-6-10(20-2)12(8)14(18)15(9)22-11/h4-7H,3H2,1-2H3
IUPAC Name
Common NameEthyl8-methoxy-4,9-dioxo-4,9-dihydronaphtho[2,3-b]thiophene-2-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)c1cc2c(s1)C(=O)c1c(C2=O)cccc1OC
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298813
ChemSpider ID58108338
ChEMBL ID 3313940
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time1 day, 12:46:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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