4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanyl-methyl]-5-methoxy-2-(2-methylphenyl)benzoic acid

Systemtic Name: 4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanyl-methyl]-5-methoxy-2-(2-methylphenyl)benzoic acid Openeye Name: 4-[[(2-cyclohexyl-1-methyl-ethyl)amino]-ethylsulfanyl-methyl]-5-methoxy-2-(o-tolyl)benzoic acid CAS Name: 4-[(1-cyclohexylpropan-2-ylamino)-(ethylthio)methyl]-5-methoxy-2-(2-methylphenyl)benzoic acid IUPAC Name: 4-[(1-cyclohexylpropan-2-ylamino)-ethylsulfanylmethyl]-5-methoxy-2-(2-methylphenyl)benzoic acid Traditional Name: 4-[[(2-cyclohexyl-1-methyl-ethyl)amino]-(ethylthio)methyl]-5-methoxy-2-(o-tolyl)benzoic acid Formula: C27H37NO3S MolecularWeight: 455.65258

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(C1=C(C=C(C(=C1)C2=CC=CC=C2C)C(=O)O)OC)NC(C)CC3CCCCC3

Isomeric SMILES

CCSC(C1=C(C=C(C(=C1)C2=CC=CC=C2C)C(=O)O)OC)NC(C)CC3CCCCC3

InChI

InChI=1S/C27H37NO3S/c1-5-32-26(28-19(3)15-20-12-7-6-8-13-20)24-16-22(21-14-10-9-11-18(21)2)23(27(29)30)17-25(24)31-4/h9-11,14,16-17,19-20,26,28H,5-8,12-13,15H2,1-4H3,(H,29,30)