C17H19NO3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BW8D
FormulaC17H19NO3S2
IUPAC InChI Key
FOZWQDASVSXMSS-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C17H19NO3S2/c1-10-5-6-12-13(8-10)23-16(15(12)17(20)21-2)18-14(19)9-11-4-3-7-22-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)/t10-/m0/s1
IUPAC Name
methyl (6S)-6-methyl-2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Common Name
Canonical SMILES (Daylight)
COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CC[C@@H](C2)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575448
ChEMBL ID 1374476
Visibility Public
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1H NMR Spectrum

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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 Time2:02:01 (hh:mm:ss)

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