7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine

C48H43N3S — CID 154622364

About 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine

7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 154622364) has the molecular formula C48H43N3S and a molecular weight of 693.96 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 154622364
• Molecular Formula: C48H43N3S
• Molecular Weight: 693.96 g/mol
• Exact Mass: 693.32
• IUPAC Name: 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine
• SMILES: CC(C)(C)Cc1ccc2c(c1)sc1c(-c3cccc(C(C)(c4ccccc4)c4ccccn4)c3)nc([C@](C)(c3ccccc3)c3ccccn3)cc12
• InChI: InChI=1S/C48H43N3S/c1-46(2,3)32-33-25-26-38-39-31-43(48(5,36-20-10-7-11-21-36)42-24-13-15-28-50-42)51-44(45(39)52-40(38)29-33)34-17-16-22-37(30-34)47(4,35-18-8-6-9-19-35)41-23-12-14-27-49-41/h6-31H,32H2,1-5H3/t47?,48-/m1/s1
• InChIKey: XGUGPYQIIAXMOI-YZMWRMHMSA-N
• XLogP: 12.20
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.96
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine (CID 154622364) is 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine is CC(C)(C)Cc1ccc2c(c1)sc1c(-c3cccc(C(C)(c4ccccc4)c4ccccn4)c3)nc([C@](C)(c3ccccc3)c3ccccn3)cc12.

What is the InChIKey of 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is XGUGPYQIIAXMOI-YZMWRMHMSA-N. The full InChI is InChI=1S/C48H43N3S/c1-46(2,3)32-33-25-26-38-39-31-43(48(5,36-20-10-7-11-21-36)42-24-13-15-28-50-42)51-44(45(39)52-40(38)29-33)34-17-16-22-37(30-34)47(4,35-18-8-6-9-19-35)41-23-12-14-27-49-41/h6-31H,32H2,1-5H3/t47?,48-/m1/s1.

What are the key properties of 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine?

7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 693.96 g/mol, XLogP of 12.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 154622364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).