Ethyl(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C12H17NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F7YJ
FormulaC12H17NO2S
IUPAC InChI Key
HRPRBNMOLCLEDL-SSDOTTSWSA-N
IUPAC InChI
InChI=1S/C12H17NO2S/c1-3-15-12(14)10-9-7(2)5-4-6-8(9)16-11(10)13/h7H,3-6,13H2,1-2H3/t7-/m1/s1
IUPAC Name
ethyl (4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Common NameEthyl(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)c1c(N)sc2c1[C@H](C)CCC2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249476
ChemSpider ID641605
ChEMBL ID 1632443
Visibility Public
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1H NMR Spectrum

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Processing Information

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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Data

Current Processing StateCompleted
Total Processing Time16:09:49 (hh:mm:ss)

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