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

C22H27NO3S — CID 130398822

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

2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398822) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130398822
• Molecular Formula: C22H27NO3S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.17
• IUPAC Name: 2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CO[C@H]1CCN(c2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
• InChI: InChI=1S/C22H27NO3S/c1-22(2)10-8-18-16(12-22)19(21(24)25)20(27-18)15-6-4-5-7-17(15)23-11-9-14(13-23)26-3/h4-7,14H,8-13H2,1-3H3,(H,24,25)/t14-/m0/s1
• InChIKey: IPHVEORKDWLMPD-AWEZNQCLSA-N
• XLogP: 4.85
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398822) is 2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CO[C@H]1CCN(c2ccccc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.

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

The InChIKey is IPHVEORKDWLMPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-22(2)10-8-18-16(12-22)19(21(24)25)20(27-18)15-6-4-5-7-17(15)23-11-9-14(13-23)26-3/h4-7,14H,8-13H2,1-3H3,(H,24,25)/t14-/m0/s1.

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

2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 385.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).