3-Amino-5-(4-chlorophenyl)-2-isopropylthieno[2,3-d]pyrimidin-4(3H)-one | C15H14ClN3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XWEL
FormulaC15H14ClN3OS
IUPAC InChI Key
RFRSNPNFAVILGX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14ClN3OS/c1-8(2)13-18-14-12(15(20)19(13)17)11(7-21-14)9-3-5-10(16)6-4-9/h3-8H,17H2,1-2H3
IUPAC Name
3-amino-5-(4-chlorophenyl)-2-propan-2-ylthieno[3,2-e]pyrimidin-4-one
Common Name3-Amino-5-(4-chlorophenyl)-2-isopropylthieno[2,3-d]pyrimidin-4(3H)-one
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=CS[C]2=C1C(=O)N(C(=[N]=2)C(C)C)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326423
ChemSpider ID800006
ChEMBL ID 1496901
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, 17:58:54 (hh:mm:ss)

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