7,8-Dimethyl-2-phenyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one | C16H13N3OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KH4V
FormulaC16H13N3OS2
IUPAC InChI Key
FQSUJQCOCNQDJY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13N3OS2/c1-9-10(2)22-14-13(9)15(20)19-16(17-14)21-8-12(18-19)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
IUPAC Name
Common Name7,8-Dimethyl-2-phenyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one
Canonical SMILES (Daylight)
O=C1N2N=C(CSC2=[N]=[C]2=C1C(=C(S2)C)C)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335585
ChemSpider ID341098
ChEMBL ID 1977428
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 Time2 days, 6:55:55 (hh:mm:ss)

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