[3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-butoxy-3-ethoxy-benzoate

Systemtic Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-butoxy-3-ethoxy-benzoate Openeye Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-butoxy-3-ethoxy-benzoate CAS Name: 4-butoxy-3-ethoxybenzoic acid [3-[[2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl] 4-butoxy-3-ethoxybenzoate Traditional Name: 4-butoxy-3-ethoxy-benzoic acid [3-[[2-(methylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl] ester Formula: C27H31N3O4S MolecularWeight: 493.61774

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC4=C3CCC4)SC)OCC

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)OC2=CC=CC(=C2)NC3=NC(=NC4=C3CCC4)SC)OCC

InChI

InChI=1S/C27H31N3O4S/c1-4-6-15-33-23-14-13-18(16-24(23)32-5-2)26(31)34-20-10-7-9-19(17-20)28-25-21-11-8-12-22(21)29-27(30-25)35-3/h7,9-10,13-14,16-17H,4-6,8,11-12,15H2,1-3H3,(H,28,29,30)