8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine

C40H39N5S — CID 140742158

About 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine

8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 140742158) has the molecular formula C40H39N5S and a molecular weight of 621.85 g/mol. Its IUPAC name is 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
• PubChem CID: 140742158
• Molecular Formula: C40H39N5S
• Molecular Weight: 621.85 g/mol
• Exact Mass: 621.29
• IUPAC Name: 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)sc1c(-c3cccc(C(C)(C)c4cccc(-c5nccn5-c5c(C(C)C)cccc5C(C)C)n4)n3)cccc12
• InChI: InChI=1S/C40H39N5S/c1-24(2)27-12-8-13-28(25(3)4)36(27)45-23-22-41-38(45)33-17-11-19-35(44-33)40(6,7)34-18-10-16-32(43-34)31-15-9-14-29-30-21-20-26(5)42-39(30)46-37(29)31/h8-25H,1-7H3
• InChIKey: UQNMKGACQFQFJG-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.85
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?

The IUPAC name of 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine (CID 140742158) is 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine.

What is the SMILES notation for 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?

The canonical SMILES for 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine is Cc1ccc2c(n1)sc1c(-c3cccc(C(C)(C)c4cccc(-c5nccn5-c5c(C(C)C)cccc5C(C)C)n4)n3)cccc12.

What is the InChIKey of 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?

The InChIKey is UQNMKGACQFQFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5S/c1-24(2)27-12-8-13-28(25(3)4)36(27)45-23-22-41-38(45)33-17-11-19-35(44-33)40(6,7)34-18-10-16-32(43-34)31-15-9-14-29-30-21-20-26(5)42-39(30)46-37(29)31/h8-25H,1-7H3.

What are the key properties of 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?

8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 621.85 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 140742158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).