2,5-Dichloro-N-(4-fluorophenyl)-3-thiophenecarboxamide | C11H6Cl2FNOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YGDU
FormulaC11H6Cl2FNOS
IUPAC InChI Key
VAAGSWDYSJGJAS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H6Cl2FNOS/c12-9-5-8(10(13)17-9)11(16)15-7-3-1-6(14)2-4-7/h1-5H,(H,15,16)
IUPAC Name
2,5-dichloro-N-(4-fluorophenyl)thiophene-3-carboxamide
Common Name2,5-Dichloro-N-(4-fluorophenyl)-3-thiophenecarboxamide
Canonical SMILES (Daylight)
Fc1ccc(cc1)NC(=O)c1cc(sc1Cl)Cl
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID62411
ChemSpider ID5465622
ChEMBL ID 1586443
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 Time6 days, 11:42:36 (hh:mm:ss)

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