N-[(2R)-1-Hydroxy-2-butanyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide | C12H17NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6CWP
FormulaC12H17NO2S
IUPAC InChI Key
MUFGRXBUEGFOEJ-SECBINFHSA-N
IUPAC InChI
InChI=1S/C12H17NO2S/c1-2-9(7-14)13-12(15)11-6-8-4-3-5-10(8)16-11/h6,9,14H,2-5,7H2,1H3,(H,13,15)/t9-/m1/s1
IUPAC Name
N-[(2R)-1-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[d]thiophene-2-carboxamide
Common NameN-[(2R)-1-Hydroxy-2-butanyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
Canonical SMILES (Daylight)
CC[C@@H](NC(=O)c1sc2c(c1)CCC2)CO
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID245685
ChemSpider ID6033646
ChEMBL ID 1479627
Visibility Public
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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, 2:19:12 (hh:mm:ss)

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