5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C23H29NO3S — CID 130399220

About 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399220) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130399220
• Molecular Formula: C23H29NO3S
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.19
• IUPAC Name: 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CN1CCC(Oc2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)CC1
• InChI: InChI=1S/C23H29NO3S/c1-23(2)11-8-19-17(14-23)20(22(25)26)21(28-19)16-6-4-5-7-18(16)27-15-9-12-24(3)13-10-15/h4-7,15H,8-14H2,1-3H3,(H,25,26)
• InChIKey: WGRKZDIQVHZTFS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399220) is 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN1CCC(Oc2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)CC1.

What is the InChIKey of 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is WGRKZDIQVHZTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-23(2)11-8-19-17(14-23)20(22(25)26)21(28-19)16-6-4-5-7-18(16)27-15-9-12-24(3)13-10-15/h4-7,15H,8-14H2,1-3H3,(H,25,26).

What are the key properties of 5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

5,5-dimethyl-2-[2-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 399.56 g/mol, XLogP of 5.10, 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-(1-methylpiperidin-4-yl)oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).