6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid

C29H24F3N3O4S — CID 68532364

About 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid

6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid (PubChem CID 68532364) has the molecular formula C29H24F3N3O4S and a molecular weight of 567.59 g/mol. Its IUPAC name is 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
• PubChem CID: 68532364
• Molecular Formula: C29H24F3N3O4S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.14
• IUPAC Name: 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
• InChI: InChI=1S/C29H24F3N3O4S/c1-16(2)27-24(35(34-33-27)23-6-4-5-7-25(23)39-29(30,31)32)14-38-19-9-11-20(17(3)12-19)18-8-10-21-22(28(36)37)15-40-26(21)13-18/h4-13,15-16H,14H2,1-3H3,(H,36,37)
• InChIKey: FPEWOZBPIUSKLB-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid (CID 68532364) is 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1.

What is the InChIKey of 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?

The InChIKey is FPEWOZBPIUSKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4S/c1-16(2)27-24(35(34-33-27)23-6-4-5-7-25(23)39-29(30,31)32)14-38-19-9-11-20(17(3)12-19)18-8-10-21-22(28(36)37)15-40-26(21)13-18/h4-13,15-16H,14H2,1-3H3,(H,36,37).

What are the key properties of 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?

6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 567.59 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 68532364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).