1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C20H20FNO5S — CID 164691202

About 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164691202) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• PubChem CID: 164691202
• Molecular Formula: C20H20FNO5S
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.10
• IUPAC Name: 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• SMILES: COc1cc(C(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)ccc1F
• InChI: InChI=1S/C20H20FNO5S/c1-26-15-10-12(2-3-14(15)21)18(23)22-7-5-20(6-8-22)13-11-17(19(24)25)28-16(13)4-9-27-20/h2-3,10-11H,4-9H2,1H3,(H,24,25)
• InChIKey: NPWSJZBFWDAPJR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• 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	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

The IUPAC name of 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164691202) is 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

What is the SMILES notation for 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

The canonical SMILES for 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is COc1cc(C(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)ccc1F.

What is the InChIKey of 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

The InChIKey is NPWSJZBFWDAPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-26-15-10-12(2-3-14(15)21)18(23)22-7-5-20(6-8-22)13-11-17(19(24)25)28-16(13)4-9-27-20/h2-3,10-11H,4-9H2,1H3,(H,24,25).

What are the key properties of 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?

1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(4-fluoro-3-methoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164691202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).