5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C23H26F3NO3S — CID 130399222

About 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399222) has the molecular formula C23H26F3NO3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130399222
• Molecular Formula: C23H26F3NO3S
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.16
• IUPAC Name: 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CN1CC[C@H](Oc2cc(C(F)(F)F)ccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
• InChI: InChI=1S/C23H26F3NO3S/c1-22(2)8-6-18-16(11-22)19(21(28)29)20(31-18)15-5-4-13(23(24,25)26)10-17(15)30-14-7-9-27(3)12-14/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,28,29)/t14-/m0/s1
• InChIKey: IQHFKQBQPPVOCK-AWEZNQCLSA-N
• XLogP: 5.73
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399222) is 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN1CC[C@H](Oc2cc(C(F)(F)F)ccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.

What is the InChIKey of 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is IQHFKQBQPPVOCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26F3NO3S/c1-22(2)8-6-18-16(11-22)19(21(28)29)20(31-18)15-5-4-13(23(24,25)26)10-17(15)30-14-7-9-27(3)12-14/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,28,29)/t14-/m0/s1.

What are the key properties of 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 453.53 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).