(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C22H33N3O4S2 — CID 169139244

About (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169139244) has the molecular formula C22H33N3O4S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 169139244
• Molecular Formula: C22H33N3O4S2
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.19
• IUPAC Name: (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: CCOCc1cc2c(s1)[C@]1(CCN(Cc3cnn(CCS(C)(=O)=O)c3)[C@@H](C)C1)OCC2
• InChI: InChI=1S/C22H33N3O4S2/c1-4-28-16-20-11-19-5-9-29-22(21(19)30-20)6-7-24(17(2)12-22)14-18-13-23-25(15-18)8-10-31(3,26)27/h11,13,15,17H,4-10,12,14,16H2,1-3H3/t17-,22+/m0/s1
• InChIKey: KXBJISIAFFBEMO-HTAPYJJXSA-N
• XLogP: 2.98
• TPSA: 73.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The IUPAC name of (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169139244) is (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

What is the SMILES notation for (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The canonical SMILES for (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CCOCc1cc2c(s1)[C@]1(CCN(Cc3cnn(CCS(C)(=O)=O)c3)[C@@H](C)C1)OCC2.

What is the InChIKey of (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The InChIKey is KXBJISIAFFBEMO-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H33N3O4S2/c1-4-28-16-20-11-19-5-9-29-22(21(19)30-20)6-7-24(17(2)12-22)14-18-13-23-25(15-18)8-10-31(3,26)27/h11,13,15,17H,4-10,12,14,16H2,1-3H3/t17-,22+/m0/s1.

What are the key properties of (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 467.66 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169139244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).