3-chloranyl-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

Systemtic Name: 3-chloranyl-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide Openeye Name: 3-chloro-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzothiophene-2-carboxamide CAS Name: 3-chloro-N-[[4-[(3-methyl-1-oxobutyl)amino]anilino]-sulfanylidenemethyl]-1-benzothiophene-2-carboxamide IUPAC Name: 3-chloro-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide Traditional Name: 3-chloro-N-[[4-(isovalerylamino)phenyl]thiocarbamoyl]benzothiophene-2-carboxamide Formula: C21H20ClN3O2S2 MolecularWeight: 445.9854

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

InChI

InChI=1S/C21H20ClN3O2S2/c1-12(2)11-17(26)23-13-7-9-14(10-8-13)24-21(28)25-20(27)19-18(22)15-5-3-4-6-16(15)29-19/h3-10,12H,11H2,1-2H3,(H,23,26)(H2,24,25,27,28)