C21H17N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KZ50
FormulaC21H17N3OS
IUPAC InChI Key
OPJLBCKONXTIPI-QMFLXTPQSA-N
IUPAC InChI
InChI=1S/C21H17N3OS/c1-24(2)13-23-21-17(12-22)19(18-8-5-11-26-18)16-10-9-14-6-3-4-7-15(14)20(16)25-21/h3-11,13,19H,1-2H3/b23-13+/t19-/m0/s1
IUPAC Name
N'-[(4S)-3-cyano-4-thiophen-2-yl-4H-benzo[h]chromen-2-yl]-N,N-dimethylmethanimidamide
Common Name
Canonical SMILES (Daylight)
N#CC1=C(/N=C/N(C)C)Oc2c([C@@H]1c1cccs1)ccc1c2cccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741575
ChEMBL ID 1976676
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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Current Processing StateCompleted
Total Processing Time4:54:04 (hh:mm:ss)

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