[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl] 3-iodanylbenzoate

Systemtic Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl] 3-iodanylbenzoate Openeye Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl] 3-iodobenzoate CAS Name: 3-iodobenzoic acid [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-iodobenzoate Traditional Name: 3-iodobenzoic acid [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl] ester Formula: C19H17IN2O3S MolecularWeight: 480.31935

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)COC(=O)C3=CC(=CC=C3)I

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)COC(=O)C3=CC(=CC=C3)I

InChI

InChI=1S/C19H17IN2O3S/c1-11-5-6-14-15(9-21)18(26-16(14)7-11)22-17(23)10-25-19(24)12-3-2-4-13(20)8-12/h2-4,8,11H,5-7,10H2,1H3,(H,22,23)