C20H19ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4HOV
FormulaC20H19ClN2O3S
IUPAC InChI Key
KZCCGSUJLWNPGE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19ClN2O3S/c21-18-8-2-1-7-17(18)20(25)22-10-9-19(24)23(13-15-5-3-11-26-15)14-16-6-4-12-27-16/h1-8,11-12H,9-10,13-14H2,(H,22,25)
IUPAC Name
2-chloro-N-[3-(furan-2-ylmethyl-(thiophen-2-ylmethyl)amino)-3-oxopropyl]benzamide
Common Name
Canonical SMILES (Daylight)
O=C(N(Cc1cccs1)Cc1ccco1)CCNC(=O)c1ccccc1Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937148
ChEMBL ID 1551402
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:44:45 (hh:mm:ss)

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