1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C20H20FNO5S — CID 164696098

About 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164696098) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

• Compound Name: 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
• PubChem CID: 164696098
• Molecular Formula: C20H20FNO5S
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.10
• IUPAC Name: 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
• SMILES: O=C(O)c1cc2c(s1)C1(CCN(C(=O)C(O)c3ccc(F)cc3)CC1)OCC2
• InChI: InChI=1S/C20H20FNO5S/c21-14-3-1-12(2-4-14)16(23)18(24)22-8-6-20(7-9-22)17-13(5-10-27-20)11-15(28-17)19(25)26/h1-4,11,16,23H,5-10H2,(H,25,26)
• InChIKey: OLLIPAREGKDRLG-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?

The IUPAC name of 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164696098) is 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

What is the SMILES notation for 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?

The canonical SMILES for 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)C1(CCN(C(=O)C(O)c3ccc(F)cc3)CC1)OCC2.

What is the InChIKey of 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?

The InChIKey is OLLIPAREGKDRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c21-14-3-1-12(2-4-14)16(23)18(24)22-8-6-20(7-9-22)17-13(5-10-27-20)11-15(28-17)19(25)26/h1-4,11,16,23H,5-10H2,(H,25,26).

What are the key properties of 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?

1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164696098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).