Methyl{[(4R)-3-cyano-4-(5-methyl-2-furyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanylacetate | C14H14N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HHOR
FormulaC14H14N2O4S
IUPAC InChI Key
QAHLQPOTVNPOAB-SECBINFHSA-N
IUPAC InChI
InChI=1S/C14H14N2O4S/c1-8-3-4-11(20-8)9-5-12(17)16-14(10(9)6-15)21-7-13(18)19-2/h3-4,9H,5,7H2,1-2H3,(H,16,17)/t9-/m1/s1
IUPAC Name
methyl 2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-6-oxo-4,5-dihydro-1H-pyridin-2-yl]sulfanyl]acetate
Common NameMethyl{[(4R)-3-cyano-4-(5-methyl-2-furyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanylacetate
Canonical SMILES (Daylight)
Cc1oc(cc1)[C@H]1C(=C(NC(=O)C1)SCC(=O)OC)C#N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID331696
ChemSpider ID648763
ChEMBL ID 1724098
Visibility Public
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Processing Information

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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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Current Processing StateCompleted
Total Processing Time1 day, 12:28:05 (hh:mm:ss)

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