(2E)-2-Cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-thienylmethyl)acrylamide | C15H15N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XHST
FormulaC15H15N3OS
IUPAC InChI Key
CVFCIOPFGZBXLX-NTUHNPAUSA-N
IUPAC InChI
InChI=1S/C15H15N3OS/c1-10-6-12(11(2)18-10)7-13(8-16)15(19)17-9-14-4-3-5-20-14/h3-7,18H,9H2,1-2H3,(H,17,19)/b13-7+
IUPAC Name
(E)-2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide 2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
Common Name(2E)-2-Cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-thienylmethyl)acrylamide
Canonical SMILES (Daylight)
N#C/C(=C\c1c([nH]c(c1)C)C)/C(=O)NCc1sccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326362
ChemSpider ID4692753
ChEMBL ID 1494619
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, 12:48:14 (hh:mm:ss)

ATB Pipeline Setting

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