[3-acetamido-2-[2-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-yl] butane-1-sulfonate

Systemtic Name: [3-acetamido-2-[2-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-yl] butane-1-sulfonate Openeye Name: [3-acetamido-2-[2-[2-(1-piperidyl)ethoxy]phenyl]benzothiophen-6-yl] butane-1-sulfonate CAS Name: 1-butanesulfonic acid IUPAC Name: [3-acetamido-2-[2-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-yl] butane-1-sulfonate Traditional Name: butane-1-sulfonic acid [3-acetamido-2-[2-(2-piperidinoethoxy)phenyl]benzothiophen-6-yl] ester Formula: C27H34N2O5S2 MolecularWeight: 530.69926

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(S2)C3=CC=CC=C3OCCN4CCCCC4)NC(=O)C

Isomeric SMILES

CCCCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(S2)C3=CC=CC=C3OCCN4CCCCC4)NC(=O)C

InChI

InChI=1S/C27H34N2O5S2/c1-3-4-18-36(31,32)34-21-12-13-23-25(19-21)35-27(26(23)28-20(2)30)22-10-6-7-11-24(22)33-17-16-29-14-8-5-9-15-29/h6-7,10-13,19H,3-5,8-9,14-18H2,1-2H3,(H,28,30)