C18H17N3O2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H95B
FormulaC18H17N3O2S3
IUPAC InChI Key
AOTFGWYTHGAPSJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O2S3/c1-2-3-6-21-17(22)11-12(18(21)23)16(14-10(20)5-8-25-14)26-15(11)13-9(19)4-7-24-13/h4-5,7-8H,2-3,6,19-20H2,1H3
IUPAC Name
1,3-bis(3-aminothiophen-2-yl)-5-butylthieno[3,4-c]pyrrole-4,6-dione
Common Name
Canonical SMILES (Daylight)
CCCCN1C(=O)c2c(C1=O)c(sc2c1sccc1N)c1sccc1N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741543
ChEMBL ID 1975604
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time5:12:07 (hh:mm:ss)

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