5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C20H25NO2S — CID 130399241

About 5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399241) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130399241
• Molecular Formula: C20H25NO2S
• Molecular Weight: 343.49 g/mol
• Exact Mass: 343.16
• IUPAC Name: 5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CN[C@@H](C)c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
• InChI: InChI=1S/C20H25NO2S/c1-12(21-4)13-7-5-6-8-14(13)18-17(19(22)23)15-11-20(2,3)10-9-16(15)24-18/h5-8,12,21H,9-11H2,1-4H3,(H,22,23)/t12-/m0/s1
• InChIKey: PWOZAEYZVFEUAI-LBPRGKRZSA-N
• XLogP: 4.91
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399241) is 5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN[C@@H](C)c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.

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

The InChIKey is PWOZAEYZVFEUAI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-12(21-4)13-7-5-6-8-14(13)18-17(19(22)23)15-11-20(2,3)10-9-16(15)24-18/h5-8,12,21H,9-11H2,1-4H3,(H,22,23)/t12-/m0/s1.

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

5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 343.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-[2-[(1S)-1-(methylamino)ethyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).