(1Z)-1-(1H-Indol-7-ylmethylene)-6-methyl-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one | C17H12N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T6W7
FormulaC17H12N2O2S
IUPAC InChI Key
OPPHFCXTBLWFRZ-JYRVWZFOSA-N
IUPAC InChI
InChI=1S/C17H12N2O2S/c1-9-7-12-13(21-17(20)14(12)16(22)19-9)8-11-4-2-3-10-5-6-18-15(10)11/h2-8,18H,1H3,(H,19,22)/b13-8-
IUPAC Name
Common Name(1Z)-1-(1H-Indol-7-ylmethylene)-6-methyl-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
Canonical SMILES (Daylight)
O=C1O/C(=C\c2cccc3c2[nH]cc3)/c2c1c(=S)[nH]c(c2)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275328
ChemSpider ID24690753
ChEMBL ID 458963
Visibility Public
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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 Time1 day, 10:41:16 (hh:mm:ss)

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