2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

C22H24FN3O3S — CID 69466957

About 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69466957) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
• PubChem CID: 69466957
• Molecular Formula: C22H24FN3O3S
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.15
• IUPAC Name: 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
• SMILES: O=C(O)CC1(SC(C(=O)Cc2ccccc2)C2CCNC2)Nc2ccc(F)cc2N1
• InChI: InChI=1S/C22H24FN3O3S/c23-16-6-7-17-18(11-16)26-22(25-17,12-20(28)29)30-21(15-8-9-24-13-15)19(27)10-14-4-2-1-3-5-14/h1-7,11,15,21,24-26H,8-10,12-13H2,(H,28,29)
• InChIKey: XSAHJQKPAWRCLG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69466957) is 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

What is the SMILES notation for 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?

The canonical SMILES for 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is O=C(O)CC1(SC(C(=O)Cc2ccccc2)C2CCNC2)Nc2ccc(F)cc2N1.

What is the InChIKey of 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?

The InChIKey is XSAHJQKPAWRCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c23-16-6-7-17-18(11-16)26-22(25-17,12-20(28)29)30-21(15-8-9-24-13-15)19(27)10-14-4-2-1-3-5-14/h1-7,11,15,21,24-26H,8-10,12-13H2,(H,28,29).

What are the key properties of 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?

2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 429.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(2-oxo-3-phenyl-1-pyrrolidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69466957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).