C22H17ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EYUP
FormulaC22H17ClN2O3S
IUPAC InChI Key
IQMISMISEGOPCU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H17ClN2O3S/c1-13-14(2)29-21-19(13)20(27)25(17-6-4-3-5-7-17)22(28)24(21)12-18(26)15-8-10-16(23)11-9-15/h3-11H,12H2,1-2H3
IUPAC Name
1-[2-(4-chlorophenyl)-2-oxoethyl]-5,6-dimethyl-3-phenylthieno[3,2-e]pyrimidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C(=O)Cn1c2sc(c(c2c(=O)n(c1=O)c1ccccc1)C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937138
ChEMBL ID 1551234
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3:22:27 (hh:mm:ss)

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