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

Systemtic Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxidanylidene-ethyl] 3-acetamidobenzoate Openeye Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-oxo-ethyl] 3-acetamidobenzoate CAS Name: 3-acetamidobenzoic acid [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate Traditional Name: 3-acetamidobenzoic acid [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-2-keto-ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)COC(=O)C3=CC(=CC=C3)NC(=O)C

InChI

InChI=1S/C21H21N3O4S/c1-12-6-7-16-17(10-22)20(29-18(16)8-12)24-19(26)11-28-21(27)14-4-3-5-15(9-14)23-13(2)25/h3-5,9,12H,6-8,11H2,1-2H3,(H,23,25)(H,24,26)/t12-/m0/s1