Ethyl3-methyl-5-{[(3-methyl-2-thienyl)carbonyl]amino-2-thiophenecarboxylate | C14H15NO3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9LE8
FormulaC14H15NO3S2
IUPAC InChI Key
YIIRDIPPHCEEIS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO3S2/c1-4-18-14(17)12-9(3)7-10(20-12)15-13(16)11-8(2)5-6-19-11/h5-7H,4H2,1-3H3,(H,15,16)
IUPAC Name
ethyl 3-methyl-5-[(3-methylthiophene-2-carbonyl)amino]thiophene-2-carboxylate
Common NameEthyl3-methyl-5-{[(3-methyl-2-thienyl)carbonyl]amino-2-thiophenecarboxylate
Canonical SMILES (Daylight)
CCOC(=O)c1sc(cc1C)NC(=O)c1c(C)ccs1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328453
ChemSpider ID1759071
ChEMBL ID 1559414
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 23:34:18 (hh:mm:ss)

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