2-Ethyl-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylicacid | C10H10NO2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)472R
FormulaC10H10NO2S
IUPAC InChI Key
ODOWKMBLADZFJT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11NO2S/c1-3-6-4-7-9(14-6)5-8(10(12)13)11(7)2/h4-5H,3H2,1-2H3,(H,12,13)
IUPAC Name
2-ethyl-4-methylthieno[2,3-d]pyrrole-5-carboxylic acid
Common Name2-Ethyl-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylicacid
Canonical SMILES (Daylight)
CCc1cc2c(s1)cc(n2C)C(=O)O
Number of atoms24
Net Charge-1
Forcefieldmultiple
Molecule ID89529
ChemSpider ID2491085
ChEMBL ID 1419668
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 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
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 Time4:02:52 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use