C19H16Cl2N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HHBT
FormulaC19H16Cl2N2O4S
IUPAC InChI Key
ACQMQUVREUWIBZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16Cl2N2O4S/c20-11-6-5-10(13(21)7-11)8-23-18-16(12-3-1-2-4-14(12)28-18)17(26)22(19(23)27)9-15(24)25/h5-7H,1-4,8-9H2,(H,24,25)
IUPAC Name
2-[1-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)Cn1c(=O)n(CC(=O)O)c(=O)c2c1sc1c2CCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801139
ChEMBL ID 1510859
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:02:05 (hh:mm:ss)

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