5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C20H22F3NO2S2 — CID 145031409

About 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031409) has the molecular formula C20H22F3NO2S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 145031409
• Molecular Formula: C20H22F3NO2S2
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.10
• IUPAC Name: 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CN(S)Cc1cc(C(F)(F)F)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
• InChI: InChI=1S/C20H22F3NO2S2/c1-19(2)7-6-15-14(9-19)16(18(25)26)17(28-15)13-5-4-12(20(21,22)23)8-11(13)10-24(3)27/h4-5,8,27H,6-7,9-10H2,1-3H3,(H,25,26)
• InChIKey: SNHCYEAHPMSUJS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 40.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031409) is 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(S)Cc1cc(C(F)(F)F)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.

What is the InChIKey of 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is SNHCYEAHPMSUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2S2/c1-19(2)7-6-15-14(9-19)16(18(25)26)17(28-15)13-5-4-12(20(21,22)23)8-11(13)10-24(3)27/h4-5,8,27H,6-7,9-10H2,1-3H3,(H,25,26).

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

5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 429.53 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).