1-[(5-bromanylthiophen-2-yl)-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]-1,4-diazepane

Systemtic Name: 1-[(5-bromanylthiophen-2-yl)-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]-1,4-diazepane Openeye Name: 1-[(4-benzyloxy-3-ethoxy-phenyl)-(5-bromo-2-thienyl)methyl]-1,4-diazepane CAS Name: 1-[(5-bromo-2-thiophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane IUPAC Name: 1-[(5-bromothiophen-2-yl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane Traditional Name: 1-[(4-benzoxy-3-ethoxy-phenyl)-(5-bromo-2-thienyl)methyl]-1,4-diazepane Formula: C25H29BrN2O2S MolecularWeight: 501.47896

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C2=CC=C(S2)Br)N3CCCNCC3)OCC4=CC=CC=C4

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=CC=C(S2)Br)N3CCCNCC3)OCC4=CC=CC=C4

InChI

InChI=1S/C25H29BrN2O2S/c1-2-29-22-17-20(9-10-21(22)30-18-19-7-4-3-5-8-19)25(23-11-12-24(26)31-23)28-15-6-13-27-14-16-28/h3-5,7-12,17,25,27H,2,6,13-16,18H2,1H3