C14H22N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YJBU
FormulaC14H22N2O3S
IUPAC InChI Key
DTTKSMRPORHRTD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H22N2O3S/c1-6-16(7-2)13(17)11-9(5)10(12(15)20-11)14(18)19-8(3)4/h8H,6-7,15H2,1-5H3
IUPAC Name
propan-2-yl 2-amino-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
Common Name
Canonical SMILES (Daylight)
CCN(C(=O)c1sc(c(c1C)C(=O)OC(C)C)N)CC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575421
ChEMBL ID 1373846
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:08:24 (hh:mm:ss)

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