C19H18N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DGPC
FormulaC19H18N2O3S
IUPAC InChI Key
VLLMUYJILCGDRF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N2O3S/c1-3-24-17(22)12-25-19-20-16-10-5-4-9-15(16)18(23)21(19)14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3
IUPAC Name
ethyl 2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)CSC1=[N]=[C]2=CC=CC=C2C(=O)N1c1cccc(c1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727284
ChEMBL ID 1495305
Visibility Public
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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 Time23:38:19 (hh:mm:ss)

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