2-(4-Chlorophenyl)-7,8-dimethyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one | C16H12ClN3OS2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N2AG
FormulaC16H12ClN3OS2
IUPAC InChI Key
SQMNQMSCIMTWAZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12ClN3OS2/c1-8-9(2)23-14-13(8)15(21)20-16(18-14)22-7-12(19-20)10-3-5-11(17)6-4-10/h3-6H,7H2,1-2H3
IUPAC Name
Common Name2-(4-Chlorophenyl)-7,8-dimethyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=NN2C(=[N]=[C]3=C(C2=O)C(=C(S3)C)C)SC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335236
ChemSpider ID341101
ChEMBL ID 1967668
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 Time1 day, 19:53:22 (hh:mm:ss)

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