C17H16N4O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6IV3
FormulaC17H16N4O4S2
IUPAC InChI Key
RWLKSRLLEHRCBK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16N4O4S2/c1-3-23-16(22)13-12(18)11-14(20-17(26-2)21-15(11)27-13)19-8-4-5-9-10(6-8)25-7-24-9/h4-6,19H,3,7,18H2,1-2H3
IUPAC Name
ethyl 5-amino-4-(1,3-benzodioxol-5-ylamino)-2-methylsulfanylthieno[5,4-d]pyrimidine-6-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1sc2=[N]=[C](=[N]=[C](=c2c1N)Nc1ccc2c(c1)OCO2)SC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741508
ChEMBL ID 1974012
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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Current Processing StateCompleted
Total Processing Time2:36:06 (hh:mm:ss)

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