Ethyl2-[(cyclopropylcarbonyl)amino]-5-ethyl-3-thiophenecarboxylate | C13H17NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ENWT
FormulaC13H17NO3S
IUPAC InChI Key
FHAOLQDTLWBADQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17NO3S/c1-3-9-7-10(13(16)17-4-2)12(18-9)14-11(15)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,14,15)
IUPAC Name
ethyl 2-(cyclopropanecarbonylamino)-5-ethylthiophene-3-carboxylate
Common NameEthyl2-[(cyclopropylcarbonyl)amino]-5-ethyl-3-thiophenecarboxylate
Canonical SMILES (Daylight)
CCOC(=O)c1c(NC(=O)C2CC2)sc(c1)CC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326287
ChemSpider ID572819
ChEMBL ID 1492263
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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) 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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:48:13 (hh:mm:ss)

ATB Pipeline Setting

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