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

Systemtic Name: 3-chloranyl-N-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioyl]-1-benzothiophene-2-carboxamide Openeye Name: 3-chloro-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzothiophene-2-carboxamide CAS Name: 3-chloro-N-[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]-1-benzothiophene-2-carboxamide IUPAC Name: 3-chloro-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide Traditional Name: 3-chloro-N-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoyl]benzothiophene-2-carboxamide Formula: C22H21ClN4O3S2 MolecularWeight: 489.01014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21ClN4O3S2/c1-12(2)11-17(28)24-14-9-7-13(8-10-14)20(29)26-27-22(31)25-21(30)19-18(23)15-5-3-4-6-16(15)32-19/h3-10,12H,11H2,1-2H3,(H,24,28)(H,26,29)(H2,25,27,30,31)