6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C28H23BrN2O4S — CID 129138445

About 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129138445) has the molecular formula C28H23BrN2O4S and a molecular weight of 563.47 g/mol. Its IUPAC name is 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• PubChem CID: 129138445
• Molecular Formula: C28H23BrN2O4S
• Molecular Weight: 563.47 g/mol
• Exact Mass: 562.06
• IUPAC Name: 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• SMILES: COc1cncc2c1C1(O)C(O)C(Sc3ccccn3)C(c3ccccc3)C1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C28H23BrN2O4S/c1-34-20-15-30-16-21-24(20)27(33)26(32)25(36-22-9-5-6-14-31-22)23(17-7-3-2-4-8-17)28(27,35-21)18-10-12-19(29)13-11-18/h2-16,23,25-26,32-33H,1H3
• InChIKey: NSNWRKTZZAPNNA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The IUPAC name of 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129138445) is 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

What is the SMILES notation for 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The canonical SMILES for 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cncc2c1C1(O)C(O)C(Sc3ccccn3)C(c3ccccc3)C1(c1ccc(Br)cc1)O2.

What is the InChIKey of 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The InChIKey is NSNWRKTZZAPNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O4S/c1-34-20-15-30-16-21-24(20)27(33)26(32)25(36-22-9-5-6-14-31-22)23(17-7-3-2-4-8-17)28(27,35-21)18-10-12-19(29)13-11-18/h2-16,23,25-26,32-33H,1H3.

What are the key properties of 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 563.47 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-12-methoxy-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129138445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).