2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C23H34N4O4S2 — CID 169139073

About 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169139073) has the molecular formula C23H34N4O4S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

• Compound Name: 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
• PubChem CID: 169139073
• Molecular Formula: C23H34N4O4S2
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
• SMILES: CCc1cc2c(s1)CCOC21CCN(Cc2cn(CCS(=O)(=O)C3CCOCC3)nn2)CC1
• InChI: InChI=1S/C23H34N4O4S2/c1-2-19-15-21-22(32-19)5-13-31-23(21)6-8-26(9-7-23)16-18-17-27(25-24-18)10-14-33(28,29)20-3-11-30-12-4-20/h15,17,20H,2-14,16H2,1H3
• InChIKey: MJANRGLXQHUQRW-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 86.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?

The IUPAC name of 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169139073) is 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

What is the SMILES notation for 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?

The canonical SMILES for 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCOC21CCN(Cc2cn(CCS(=O)(=O)C3CCOCC3)nn2)CC1.

What is the InChIKey of 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?

The InChIKey is MJANRGLXQHUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S2/c1-2-19-15-21-22(32-19)5-13-31-23(21)6-8-26(9-7-23)16-18-17-27(25-24-18)10-14-33(28,29)20-3-11-30-12-4-20/h15,17,20H,2-14,16H2,1H3.

What are the key properties of 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?

2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 494.68 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169139073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).