C18H19N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4UCZ
FormulaC18H19N3O3S
IUPAC InChI Key
NJQFVNLYKBXBNK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3S/c1-2-24-12-3-4-14-11(9-12)10-13-15(19)16(25-17(13)20-14)18(22)21-5-7-23-8-6-21/h3-4,9-10H,2,5-8,19H2,1H3
IUPAC Name
(3-amino-6-ethoxythieno[5,4-b]quinolin-2-yl)-morpholin-4-ylmethanone
Common Name
Canonical SMILES (Daylight)
CCOC1=CC=[C]2=[N]=c3c(=CC2=C1)c(N)c(s3)C(=O)N1CCOCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801137
ChEMBL ID 1510835
Visibility Public
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Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:28:27 (hh:mm:ss)

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