N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide

Systemtic Name: N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide Openeye Name: N-[4-[2-(benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide CAS Name: N-[4-[[[2-(2-benzofuranyl)ethylamino]-sulfanylidenemethyl]amino]phenyl]-3-isoquinolinecarboxamide IUPAC Name: N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide Traditional Name: N-[4-[2-(benzofuran-2-yl)ethylthiocarbamoylamino]phenyl]isoquinoline-3-carboxamide Formula: C27H22N4O2S MolecularWeight: 466.55418

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C=NC(=CC2=C1)C(=O)NC3=CC=C(C=C3)NC(=S)NCCC4=CC5=CC=CC=C5O4

Isomeric SMILES

C1=CC=C2C=NC(=CC2=C1)C(=O)NC3=CC=C(C=C3)NC(=S)NCCC4=CC5=CC=CC=C5O4

InChI

InChI=1S/C27H22N4O2S/c32-26(24-16-18-5-1-2-7-20(18)17-29-24)30-21-9-11-22(12-10-21)31-27(34)28-14-13-23-15-19-6-3-4-8-25(19)33-23/h1-12,15-17H,13-14H2,(H,30,32)(H2,28,31,34)