Methyl2-amino-5-benzyl-4-methyl-3-thiophenecarboxylate | C14H15NO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A2EB
FormulaC14H15NO2S
IUPAC InChI Key
PTBWTJQJRHYZMJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO2S/c1-9-11(8-10-6-4-3-5-7-10)18-13(15)12(9)14(16)17-2/h3-7H,8,15H2,1-2H3
IUPAC Name
methyl 2-amino-4-methyl-5-(phenylmethyl)thiophene-3-carboxylate
Common NameMethyl2-amino-5-benzyl-4-methyl-3-thiophenecarboxylate
Canonical SMILES (Daylight)
COC(=O)c1c(N)sc(c1C)Cc1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248204
ChemSpider ID540062
ChEMBL ID 1580092
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:14:09 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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