Methyl6-benzyl-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate | C26H22N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZYEA
FormulaC26H22N2O5S
IUPAC InChI Key
GVZZZLDSLMWJJU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H22N2O5S/c1-32-26(31)22-18-11-12-28(14-16-7-3-2-4-8-16)15-21(18)34-24(22)27-23(29)19-13-17-9-5-6-10-20(17)33-25(19)30/h2-10,13H,11-12,14-15H2,1H3,(H,27,29)
IUPAC Name
methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxylate
Common NameMethyl6-benzyl-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
Canonical SMILES (Daylight)
COC(=O)c1c(sc2c1CCN(C2)Cc1ccccc1)NC(=O)c1cc2ccccc2oc1=O
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID39848
ChemSpider ID3307847
ChEMBL ID 2093178
Visibility Public
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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 Time0:03:13 (hh:mm:ss)

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