3-methyl-5-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylate

Systemtic Name: 3-methyl-5-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylate Openeye Name: 3-methyl-5-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylate CAS Name: 3-methyl-5-[[4-[(3S)-1-oxo-3-phenylbutyl]-1-piperazinyl]sulfonyl]thiophene-2,4-dicarboxylate IUPAC Name: 3-methyl-5-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]sulfonylthiophene-2,4-dicarboxylate Traditional Name: 3-methyl-5-[4-[(3S)-3-phenylbutanoyl]piperazino]sulfonyl-thiophene-2,4-dicarboxylate Formula: C21H22N2O7S2-2 MolecularWeight: 478.53858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)[O-])S(=O)(=O)N2CCN(CC2)C(=O)CC(C)C3=CC=CC=C3)C(=O)[O-]

Isomeric SMILES

CC1=C(SC(=C1C(=O)[O-])S(=O)(=O)N2CCN(CC2)C(=O)C[C@H](C)C3=CC=CC=C3)C(=O)[O-]

InChI

InChI=1S/C21H24N2O7S2/c1-13(15-6-4-3-5-7-15)12-16(24)22-8-10-23(11-9-22)32(29,30)21-17(19(25)26)14(2)18(31-21)20(27)28/h3-7,13H,8-12H2,1-2H3,(H,25,26)(H,27,28)/p-2/t13-/m0/s1