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

C21H27NO2S — CID 130399237

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

2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399237) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130399237
• Molecular Formula: C21H27NO2S
• Molecular Weight: 357.52 g/mol
• Exact Mass: 357.18
• IUPAC Name: 2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cccc(CN(C)C)c1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
• InChI: InChI=1S/C21H27NO2S/c1-13-7-6-8-14(12-22(4)5)17(13)19-18(20(23)24)15-11-21(2,3)10-9-16(15)25-19/h6-8H,9-12H2,1-5H3,(H,23,24)
• InChIKey: KMBUJGIXYBFWKH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399237) is 2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is Cc1cccc(CN(C)C)c1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.

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

The InChIKey is KMBUJGIXYBFWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-13-7-6-8-14(12-22(4)5)17(13)19-18(20(23)24)15-11-21(2,3)10-9-16(15)25-19/h6-8H,9-12H2,1-5H3,(H,23,24).

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

2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 357.52 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).