C18H18Cl2N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3RPM
FormulaC18H18Cl2N2O3S
IUPAC InChI Key
UECMJFAXGGACFE-ZJUUUORDSA-N
IUPAC InChI
InChI=1S/C18H18Cl2N2O3S/c1-9-3-4-14-11(5-9)6-15(26-14)18(24)25-10(2)17(23)22-16-13(20)7-12(19)8-21-16/h6-10H,3-5H2,1-2H3,(H,22,23)/t9-,10+/m1/s1
IUPAC Name
[(2S)-1-[(3,5-dichloropyridin-2-yl)amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CCc2c(C1)cc(s2)C(=O)O[C@H](C(=O)NC1=[N]=[CH]=C(C=C1Cl)Cl)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805214
ChEMBL ID 1595160
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 Time3:28:17 (hh:mm:ss)

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