[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxy-phenyl] 3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxy-phenyl] 3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)vinyl]-2-methoxy-phenyl] 3-chlorobenzothiophene-2-carboxylate CAS Name: 3-chloro-1-benzothiophene-2-carboxylic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 3-chlorobenzothiophene-2-carboxylic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)vinyl]-2-methoxy-phenyl] ester Formula: C26H21ClN4O3S MolecularWeight: 504.98794

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C2=NN=C3N2CCCCC3)OC(=O)C4=C(C5=CC=CC=C5S4)Cl

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NN=C3N2CCCCC3)OC(=O)C4=C(C5=CC=CC=C5S4)Cl

InChI

InChI=1S/C26H21ClN4O3S/c1-33-20-14-16(13-17(15-28)25-30-29-22-9-3-2-6-12-31(22)25)10-11-19(20)34-26(32)24-23(27)18-7-4-5-8-21(18)35-24/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3/b17-13+