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

C23H29NO2S — CID 130399127

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

2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399127) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130399127
• Molecular Formula: C23H29NO2S
• Molecular Weight: 383.56 g/mol
• Exact Mass: 383.19
• IUPAC Name: 2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CN(Cc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2)CC1CC1
• InChI: InChI=1S/C23H29NO2S/c1-23(2)11-10-19-18(12-23)20(22(25)26)21(27-19)17-7-5-4-6-16(17)14-24(3)13-15-8-9-15/h4-7,15H,8-14H2,1-3H3,(H,25,26)
• InChIKey: CLIPAAKQVRYFNV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399127) is 2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(Cc1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2)CC1CC1.

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

The InChIKey is CLIPAAKQVRYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-23(2)11-10-19-18(12-23)20(22(25)26)21(27-19)17-7-5-4-6-16(17)14-24(3)13-15-8-9-15/h4-7,15H,8-14H2,1-3H3,(H,25,26).

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

2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 383.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).