8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C33H32F3NOS — CID 165168098

About 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 165168098) has the molecular formula C33H32F3NOS and a molecular weight of 547.69 g/mol. Its IUPAC name is 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 165168098
• Molecular Formula: C33H32F3NOS
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.22
• IUPAC Name: 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: Cc1c(CC(C)(C)C(F)(F)F)ccc2c1sc1c(-c3cc4ccccc4c4c3OC(C)(C)C4(C)C)nccc12
• InChI: InChI=1S/C33H32F3NOS/c1-18-20(17-30(2,3)33(34,35)36)12-13-22-23-14-15-37-26(29(23)39-28(18)22)24-16-19-10-8-9-11-21(19)25-27(24)38-32(6,7)31(25,4)5/h8-16H,17H2,1-7H3
• InChIKey: BKZHHDHGDWCVKG-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 165168098) is 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is Cc1c(CC(C)(C)C(F)(F)F)ccc2c1sc1c(-c3cc4ccccc4c4c3OC(C)(C)C4(C)C)nccc12.

What is the InChIKey of 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is BKZHHDHGDWCVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NOS/c1-18-20(17-30(2,3)33(34,35)36)12-13-22-23-14-15-37-26(29(23)39-28(18)22)24-16-19-10-8-9-11-21(19)25-27(24)38-32(6,7)31(25,4)5/h8-16H,17H2,1-7H3.

What are the key properties of 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 547.69 g/mol, XLogP of 10.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 165168098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).