2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethanoic acid

Systemtic Name: 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]ethanoic acid Openeye Name: 2-[4-methylsulfonyl-5-(p-tolylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid CAS Name: 2-[5-[(4-methylphenyl)thio]-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid IUPAC Name: 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid Traditional Name: 2-[4-mesyl-5-(p-tolylthio)-6,7,8,9-tetrahydropyrid[3,2-b]indolizin-6-yl]acetic acid Formula: C21H22N2O4S2 MolecularWeight: 430.54038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C3C(CCCN3C4=NC=CC(=C24)S(=O)(=O)C)CC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C3C(CCCN3C4=NC=CC(=C24)S(=O)(=O)C)CC(=O)O

InChI

InChI=1S/C21H22N2O4S2/c1-13-5-7-15(8-6-13)28-20-18-16(29(2,26)27)9-10-22-21(18)23-11-3-4-14(19(20)23)12-17(24)25/h5-10,14H,3-4,11-12H2,1-2H3,(H,24,25)