5-[(5-Methoxy-1H-indol-3-yl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C14H11N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B3T9
FormulaC14H11N3O3S
IUPAC InChI Key
RHIJYBOXINOQFN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11N3O3S/c1-20-8-2-3-11-9(5-8)7(6-15-11)4-10-12(18)16-14(21)17-13(10)19/h2-6,15H,1H3,(H2,16,17,18,19,21)
IUPAC Name
5-[(5-methoxy-1H-indol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Common Name5-[(5-Methoxy-1H-indol-3-yl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
Canonical SMILES (Daylight)
COc1ccc2c(c1)c(C=C1C(=O)NC(=S)NC1=O)c[nH]2
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID215968
ChemSpider ID4581801
ChEMBL ID 1983424
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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