5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C21H25NO3S — CID 145031655

About 5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031655) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 145031655
• Molecular Formula: C21H25NO3S
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.16
• IUPAC Name: 5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: CC1(C)CCc2sc(-c3ccccc3O[C@@H]3CCNC3)c(C(=O)O)c2C1
• InChI: InChI=1S/C21H25NO3S/c1-21(2)9-7-17-15(11-21)18(20(23)24)19(26-17)14-5-3-4-6-16(14)25-13-8-10-22-12-13/h3-6,13,22H,7-12H2,1-2H3,(H,23,24)/t13-/m1/s1
• InChIKey: YTNIAZLMEGFBPG-CYBMUJFWSA-N
• XLogP: 4.37
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031655) is 5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3ccccc3O[C@@H]3CCNC3)c(C(=O)O)c2C1.

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

The InChIKey is YTNIAZLMEGFBPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21(2)9-7-17-15(11-21)18(20(23)24)19(26-17)14-5-3-4-6-16(14)25-13-8-10-22-12-13/h3-6,13,22H,7-12H2,1-2H3,(H,23,24)/t13-/m1/s1.

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

5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 371.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-[2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).