C17H26N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D9TP
FormulaC17H26N2O4S
IUPAC InChI Key
PNNUJPFKUDXJCP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H26N2O4S/c1-16(2,3)22-14(20)12-10-7-8-19(9-11(10)24-13(12)18)15(21)23-17(4,5)6/h7-9,18H2,1-6H3
IUPAC Name
ditert-butyl 2-amino-5,7-dihydro-4H-thieno[5,4-c]pyridine-3,6-dicarboxylate
Common Name
Canonical SMILES (Daylight)
O=C(N1CCc2c(C1)sc(c2C(=O)OC(C)(C)C)N)OC(C)(C)C
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID366313
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time8:30:42 (hh:mm:ss)

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