2-Oxo-2-[(2-thienylmethyl)amino]ethyl1-methyl-1H-pyrrole-2-carboxylate | C13H14N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I8K1
FormulaC13H14N2O3S
IUPAC InChI Key
MAYNMUZNWGQTJC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H14N2O3S/c1-15-6-2-5-11(15)13(17)18-9-12(16)14-8-10-4-3-7-19-10/h2-7H,8-9H2,1H3,(H,14,16)
IUPAC Name
Common Name2-Oxo-2-[(2-thienylmethyl)amino]ethyl1-methyl-1H-pyrrole-2-carboxylate
Canonical SMILES (Daylight)
O=C(COC(=O)c1cccn1C)NCc1cccs1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID250105
ChemSpider ID1951643
ChEMBL ID 1710786
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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Current Processing StateCompleted
Total Processing Time1 day, 1:15:53 (hh:mm:ss)

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