N-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyrazinecarboxamide | C14H14N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LFMZ
FormulaC14H14N4O2S
IUPAC InChI Key
QLVGBOYXFQCZTK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N4O2S/c15-12(19)11-8-3-1-2-4-10(8)21-14(11)18-13(20)9-7-16-5-6-17-9/h5-7H,1-4H2,(H2,15,19)(H,18,20)
IUPAC Name
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide
Common NameN-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyrazinecarboxamide
Canonical SMILES (Daylight)
NC(=O)c1c2CCCCc2sc1NC(=O)C1=[N]=CC=[N]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323260
ChemSpider ID735265
ChEMBL ID 1405341
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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) 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
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Data

Current Processing StateCompleted
Total Processing Time11:03:28 (hh:mm:ss)

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