4-[[(6S)-6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name: 4-[[(6S)-6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxidanylidene-butanoate Openeye Name: 4-[[(6S)-6-methyl-3-(3-pyridylmethylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]-4-oxo-butanoate CAS Name: 4-[[(6S)-6-methyl-3-[oxo-(3-pyridinylmethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate IUPAC Name: 4-[[(6S)-6-methyl-3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate Traditional Name: 4-keto-4-[[(6S)-6-methyl-3-(3-pyridylmethylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]amino]butyrate Formula: C20H22N3O4S- MolecularWeight: 400.47138

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C(=O)NCC3=CN=CC=C3)NC(=O)CCC(=O)[O-]

Isomeric SMILES

C[C@H]1CCC2=C(C1)SC(=C2C(=O)NCC3=CN=CC=C3)NC(=O)CCC(=O)[O-]

InChI

InChI=1S/C20H23N3O4S/c1-12-4-5-14-15(9-12)28-20(23-16(24)6-7-17(25)26)18(14)19(27)22-11-13-3-2-8-21-10-13/h2-3,8,10,12H,4-7,9,11H2,1H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t12-/m0/s1