N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

Systemtic Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide Openeye Name: 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)butanamide CAS Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]thio]butanamide IUPAC Name: 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide Traditional Name: 2-[(5-benzyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)butyramide Formula: C29H26N6OS2 MolecularWeight: 538.68634

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C#N)SC3=NC4=C(C5=CC=CC=C5N4CC6=CC=CC=C6)N=N3

Isomeric SMILES

CCC(C(=O)NC1=C(C2=C(S1)CCCC2)C#N)SC3=NC4=C(C5=CC=CC=C5N4CC6=CC=CC=C6)N=N3

InChI

InChI=1S/C29H26N6OS2/c1-2-23(27(36)32-28-21(16-30)19-12-7-9-15-24(19)37-28)38-29-31-26-25(33-34-29)20-13-6-8-14-22(20)35(26)17-18-10-4-3-5-11-18/h3-6,8,10-11,13-14,23H,2,7,9,12,15,17H2,1H3,(H,32,36)