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

C21H23NO5S — CID 164691144

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

1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164691144) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• PubChem CID: 164691144
• Molecular Formula: C21H23NO5S
• Molecular Weight: 401.48 g/mol
• Exact Mass: 401.13
• IUPAC Name: 1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
• SMILES: O=C(O)c1cc2c(s1)CCOC21CCN(C(=O)CCOc2ccccc2)CC1
• InChI: InChI=1S/C21H23NO5S/c23-19(7-12-26-15-4-2-1-3-5-15)22-10-8-21(9-11-22)16-14-18(20(24)25)28-17(16)6-13-27-21/h1-5,14H,6-13H2,(H,24,25)
• InChIKey: HGIOGPUULPVLKD-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164691144) is 1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

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

The canonical SMILES for 1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)CCOC21CCN(C(=O)CCOc2ccccc2)CC1.

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

The InChIKey is HGIOGPUULPVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c23-19(7-12-26-15-4-2-1-3-5-15)22-10-8-21(9-11-22)16-14-18(20(24)25)28-17(16)6-13-27-21/h1-5,14H,6-13H2,(H,24,25).

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

1'-(3-phenoxypropanoyl)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 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164691144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).