2-{[(2E)-3-(2-Furyl)-2-propenoyl]amino-4,5-dimethyl-3-thiophenecarboxylicacid | C14H13NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z0FU
FormulaC14H13NO4S
IUPAC InChI Key
DADCHQVUJPVOMW-AATRIKPKSA-N
IUPAC InChI
InChI=1S/C14H13NO4S/c1-8-9(2)20-13(12(8)14(17)18)15-11(16)6-5-10-4-3-7-19-10/h3-7H,1-2H3,(H,15,16)(H,17,18)/b6-5+
IUPAC Name
2-[[(E)-3-furan-2-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid 2-(3-furan-2-ylprop-2-enoylamino)-4,5-dimethylthiophene-3-carboxylic acid
Common Name2-{[(2E)-3-(2-Furyl)-2-propenoyl]amino-4,5-dimethyl-3-thiophenecarboxylicacid
Canonical SMILES (Daylight)
O=C(Nc1sc(c(c1C(=O)O)C)C)/C=C/c1ccco1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247207
ChemSpider ID599081
ChEMBL ID 1537420
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:52:31 (hh:mm:ss)

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