(2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide

C20H30N4O5S2 — CID 176883996

About (2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide

(2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide (PubChem CID 176883996) has the molecular formula C20H30N4O5S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

• Compound Name: (2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide
• PubChem CID: 176883996
• Molecular Formula: C20H30N4O5S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.17
• IUPAC Name: (2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide
• SMILES: CCC1=CC2=C(CCO[C@]23CCN(Cc2cn(CCS(C)(=O)=O)nn2)[C@H](C)C3)S1(=O)=O
• InChI: InChI=1S/C20H30N4O5S2/c1-4-17-11-18-19(31(17,27)28)5-9-29-20(18)6-7-23(15(2)12-20)13-16-14-24(22-21-16)8-10-30(3,25)26/h11,14-15H,4-10,12-13H2,1-3H3/t15-,20+/m1/s1
• InChIKey: OFMHJHDANWBRRB-QRWLVFNGSA-N
• XLogP: 1.44
• TPSA: 111.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide (CID 176883996) is (2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide.

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

The canonical SMILES for (2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide is CCC1=CC2=C(CCO[C@]23CCN(Cc2cn(CCS(C)(=O)=O)nn2)[C@H](C)C3)S1(=O)=O.

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

The InChIKey is OFMHJHDANWBRRB-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H30N4O5S2/c1-4-17-11-18-19(31(17,27)28)5-9-29-20(18)6-7-23(15(2)12-20)13-16-14-24(22-21-16)8-10-30(3,25)26/h11,14-15H,4-10,12-13H2,1-3H3/t15-,20+/m1/s1.

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

(2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide has a molecular weight of 470.62 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,4S)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 176883996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).