methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinolin-4-yl]carbonylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

Systemtic Name: methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinolin-4-yl]carbonylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate Openeye Name: methyl 2-[[2-(4-isobutylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate CAS Name: 2-[[[2-[4-(2-methylpropyl)phenyl]-4-quinolinyl]-oxomethyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate Traditional Name: 2-[[2-(4-isobutylphenyl)quinoline-4-carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylic acid methyl ester Formula: C36H42N2O3S MolecularWeight: 582.79528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=C(C5=C(S4)CCCCCCCCCC5)C(=O)OC

Isomeric SMILES

CC(C)CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=C(C5=C(S4)CCCCCCCCCC5)C(=O)OC

InChI

InChI=1S/C36H42N2O3S/c1-24(2)22-25-18-20-26(21-19-25)31-23-29(27-14-12-13-16-30(27)37-31)34(39)38-35-33(36(40)41-3)28-15-10-8-6-4-5-7-9-11-17-32(28)42-35/h12-14,16,18-21,23-24H,4-11,15,17,22H2,1-3H3,(H,38,39)