6-Phenyl-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidine | C16H15N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X6BU
FormulaC16H15N3S
IUPAC InChI Key
JSRHPUQZOKIOEW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N3S/c1-2-6-12(7-3-1)14-10-13-15(19-8-4-5-9-19)17-11-18-16(13)20-14/h1-3,6-7,10-11,13H,4-5,8-9H2
IUPAC Name
Common Name6-Phenyl-4-(1-pyrrolidinyl)thieno[2,3-d]pyrimidine
Canonical SMILES (Daylight)
C1CN(CC1)C1=[N]=[CH]=[N]=C2[C@H]1C=C(S2)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323822
ChemSpider ID643800
ChEMBL ID 1419665
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:15:14 (hh:mm:ss)

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