Ethyl3-methyl-4-oxo-3,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(4H)-carboxylate | C13H15N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AAEP
FormulaC13H15N3O3S
IUPAC InChI Key
PYRXZBTVCVKVPH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16N3O3S/c1-3-19-13(18)16-5-4-8-9(6-16)20-11-10(8)12(17)15(2)7-14-11/h7,10H,3-6H2,1-2H3
IUPAC Name
Common NameEthyl3-methyl-4-oxo-3,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(4H)-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)N1CCC2=C(C1)SC1=[N]=CN(C(=O)[C@@H]21)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320310
ChemSpider ID2095080
ChEMBL ID 1305245
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10:18:56 (hh:mm:ss)

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