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

C23H29NO3S — CID 130398825

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

2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398825) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130398825
• Molecular Formula: C23H29NO3S
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.19
• IUPAC Name: 2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CCO[C@H]1CCCN1c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
• InChI: InChI=1S/C23H29NO3S/c1-4-27-19-10-7-13-24(19)17-9-6-5-8-15(17)21-20(22(25)26)16-14-23(2,3)12-11-18(16)28-21/h5-6,8-9,19H,4,7,10-14H2,1-3H3,(H,25,26)/t19-/m0/s1
• InChIKey: QUKYIIKCSBBTIQ-IBGZPJMESA-N
• XLogP: 5.59
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398825) is 2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CCO[C@H]1CCCN1c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.

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

The InChIKey is QUKYIIKCSBBTIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29NO3S/c1-4-27-19-10-7-13-24(19)17-9-6-5-8-15(17)21-20(22(25)26)16-14-23(2,3)12-11-18(16)28-21/h5-6,8-9,19H,4,7,10-14H2,1-3H3,(H,25,26)/t19-/m0/s1.

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

2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 399.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-2-ethoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).