Methyl3-[(3-methoxybenzoyl)amino]-4,5-dihydro-2-thiophenecarboxylate | C14H15NO4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XAIA
FormulaC14H15NO4S
IUPAC InChI Key
GPDZLUNLXHMMLS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO4S/c1-18-10-5-3-4-9(8-10)13(16)15-11-6-7-20-12(11)14(17)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)
IUPAC Name
methyl 3-[(3-methoxybenzoyl)amino]-4,5-dihydrothiophene-2-carboxylate
Common NameMethyl3-[(3-methoxybenzoyl)amino]-4,5-dihydro-2-thiophenecarboxylate
Canonical SMILES (Daylight)
COc1cccc(c1)C(=O)NC1=C(SCC1)C(=O)OC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326226
ChemSpider ID2492749
ChEMBL ID 1490809
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 9:58:49 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation