C15H17N3O5S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BKVT
FormulaC15H17N3O5S3
IUPAC InChI Key
LIXAGLFVKSKDAH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17N3O5S3/c1-4-22-13(20)10-8(3)11(14(21)23-5-2)26-12(10)17-9(19)6-24-15-18-16-7-25-15/h7H,4-6H2,1-3H3,(H,17,19)
IUPAC Name
diethyl 3-methyl-5-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1c(NC(=O)CSc2nncs2)sc(c1C)C(=O)OCC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719570
ChEMBL ID 1333055
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:15:24 (hh:mm:ss)

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