C18H19NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NR1R
FormulaC18H19NO4S
IUPAC InChI Key
LIUIVYXPPKWEBU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19NO4S/c1-18(2,3)17-19-15-14(16(20)23-17)11(9-24-15)10-6-7-12(21-4)13(8-10)22-5/h6-9H,1-5H3
IUPAC Name
2-tert-butyl-5-(3,4-dimethoxyphenyl)thieno[2,3-d][1,3]oxazin-4-one
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1OC)C1=CS[C]2=C1C(=O)OC(=[N]=2)C(C)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727268
ChEMBL ID 1495037
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:52:03 (hh:mm:ss)

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