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

C22H33N5O3S2 — CID 170125773

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

(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 170125773) has the molecular formula C22H33N5O3S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

• Compound Name: (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
• PubChem CID: 170125773
• Molecular Formula: C22H33N5O3S2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.20
• IUPAC Name: (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn([C@H]3CCN(S(C)(=O)=O)C3)nn2)[C@@H](C)C1
• InChI: InChI=1S/C22H33N5O3S2/c1-4-19-11-20-21(31-19)6-10-30-22(20)7-9-25(16(2)12-22)13-17-14-27(24-23-17)18-5-8-26(15-18)32(3,28)29/h11,14,16,18H,4-10,12-13,15H2,1-3H3/t16-,18-,22+/m0/s1
• InChIKey: KBFUWIZVMDLRCI-SGXKBVARSA-N
• XLogP: 2.56
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 170125773) is (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

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

The canonical SMILES for (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn([C@H]3CCN(S(C)(=O)=O)C3)nn2)[C@@H](C)C1.

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

The InChIKey is KBFUWIZVMDLRCI-SGXKBVARSA-N. The full InChI is InChI=1S/C22H33N5O3S2/c1-4-19-11-20-21(31-19)6-10-30-22(20)7-9-25(16(2)12-22)13-17-14-27(24-23-17)18-5-8-26(15-18)32(3,28)29/h11,14,16,18H,4-10,12-13,15H2,1-3H3/t16-,18-,22+/m0/s1.

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

(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 479.67 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 170125773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).