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

C21H23NO5S — CID 164695712

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

1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164695712) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• PubChem CID: 164695712
• Molecular Formula: C21H23NO5S
• Molecular Weight: 401.48 g/mol
• Exact Mass: 401.13
• IUPAC Name: 1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• SMILES: CCOc1cccc(C(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)c1
• InChI: InChI=1S/C21H23NO5S/c1-2-26-15-5-3-4-14(12-15)19(23)22-9-7-21(8-10-22)16-13-18(20(24)25)28-17(16)6-11-27-21/h3-5,12-13H,2,6-11H2,1H3,(H,24,25)
• InChIKey: FMFXAPPZHJXJJX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164695712) is 1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

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

The canonical SMILES for 1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is CCOc1cccc(C(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)c1.

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

The InChIKey is FMFXAPPZHJXJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-2-26-15-5-3-4-14(12-15)19(23)22-9-7-21(8-10-22)16-13-18(20(24)25)28-17(16)6-11-27-21/h3-5,12-13H,2,6-11H2,1H3,(H,24,25).

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

1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164695712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).