5-Amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide | C13H8Cl2N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MP8Q
FormulaC13H8Cl2N4OS
IUPAC InChI Key
NYLGNHHQGDXNMI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H9Cl2N4OS/c14-6-2-1-5(3-7(6)15)10-8-9(16)11(12(17)20)21-13(8)19-4-18-10/h1-4,8H,16H2,(H2,17,20)
IUPAC Name
Common Name5-Amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
Canonical SMILES (Daylight)
NC(=O)c1sc2=[N]=[CH]=[N]=[C](=c2c1N)c1ccc(c(c1)Cl)Cl
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151363
ChemSpider ID28492052
ChEMBL ID 1934498
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:21:59 (hh:mm:ss)

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