1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone

C21H23NO4S — CID 135094281

About 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone

1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone (PubChem CID 135094281) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
• PubChem CID: 135094281
• Molecular Formula: C21H23NO4S
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.13
• IUPAC Name: 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
• SMILES: COc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc(C(C)=O)s2)CC1
• InChI: InChI=1S/C21H23NO4S/c1-14(23)18-5-6-19(27-18)20(24)22-10-8-21(9-11-22)17-4-3-16(25-2)13-15(17)7-12-26-21/h3-6,13H,7-12H2,1-2H3
• InChIKey: XVRMEFDZFPQORG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone (CID 135094281) is 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone is COc1ccc2c(c1)CCOC21CCN(C(=O)c2ccc(C(C)=O)s2)CC1.

What is the InChIKey of 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone?

The InChIKey is XVRMEFDZFPQORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14(23)18-5-6-19(27-18)20(24)22-10-8-21(9-11-22)17-4-3-16(25-2)13-15(17)7-12-26-21/h3-6,13H,7-12H2,1-2H3.

What are the key properties of 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone?

1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone has a molecular weight of 385.49 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 135094281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).