[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[(3-methyl-1-oxobut-2-enyl)amino]-4-phenyl-3-thiophenecarboxylic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate Traditional Name: 2-(3-methylbut-2-enoylamino)-4-phenyl-thiophene-3-carboxylic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C29H29N3O4S MolecularWeight: 515.62326

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(SC=C2C3=CC=CC=C3)NC(=O)C=C(C)C)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(SC=C2C3=CC=CC=C3)NC(=O)C=C(C)C)C

InChI

InChI=1S/C29H29N3O4S/c1-19(2)13-25(33)31-28-27(24(18-37-28)22-9-6-5-7-10-22)29(35)36-17-26(34)32(12-8-11-30)23-15-20(3)14-21(4)16-23/h5-7,9-10,13-16,18H,8,12,17H2,1-4H3,(H,31,33)