(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C29H23BrN2O2S — CID 124539280

About (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124539280) has the molecular formula C29H23BrN2O2S and a molecular weight of 543.49 g/mol. Its IUPAC name is (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124539280
• Molecular Formula: C29H23BrN2O2S
• Molecular Weight: 543.49 g/mol
• Exact Mass: 542.07
• IUPAC Name: (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1Br
• InChI: InChI=1S/C29H23BrN2O2S/c1-2-34-24-15-12-18(16-23(24)30)17-25-28(33)32-27(20-9-4-3-5-10-20)22-14-13-19-8-6-7-11-21(19)26(22)31-29(32)35-25/h3-12,15-17,27H,2,13-14H2,1H3/b25-17+/t27-/m1/s1
• InChIKey: JEJQXKOCOWTAJH-ABBNRAPFSA-N
• XLogP: 5.48
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124539280) is (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1Br.

What is the InChIKey of (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is JEJQXKOCOWTAJH-ABBNRAPFSA-N. The full InChI is InChI=1S/C29H23BrN2O2S/c1-2-34-24-15-12-18(16-23(24)30)17-25-28(33)32-27(20-9-4-3-5-10-20)22-14-13-19-8-6-7-11-21(19)26(22)31-29(32)35-25/h3-12,15-17,27H,2,13-14H2,1H3/b25-17+/t27-/m1/s1.

What are the key properties of (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 543.49 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124539280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).