1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one

C22H34N2O4S2 — CID 169139971

IUPAC1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)C(C)S(C)(=O)=O)C2)[C@@H](C)C1
InChIInChI=1S/C22H34N2O4S2/c1-5-18-10-19-20(29-18)6-9-28-22(19)7-8-23(15(2)11-22)12-17-13-24(14-17)21(25)16(3)30(4,26)27/h10,15-17H,5-9,11-14H2,1-4H3/t15-,16?,22+/m0/s1
InChIKeyHWWHRQVFPIMLIX-RYVCVBLFSA-N
MW454.66 g/mol
LogP2.45
Rot. Bonds5

About 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one

1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 169139971) has the molecular formula C22H34N2O4S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID169139971
Molecular FormulaC22H34N2O4S2
Molecular Weight454.66 g/mol
Exact Mass454.20
IUPAC Name1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)C(C)S(C)(=O)=O)C2)[C@@H](C)C1
InChIInChI=1S/C22H34N2O4S2/c1-5-18-10-19-20(29-18)6-9-28-22(19)7-8-23(15(2)11-22)12-17-13-24(14-17)21(25)16(3)30(4,26)27/h10,15-17H,5-9,11-14H2,1-4H3/t15-,16?,22+/m0/s1
InChIKeyHWWHRQVFPIMLIX-RYVCVBLFSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one (CID 169139971) is 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)C(C)S(C)(=O)=O)C2)[C@@H](C)C1.
What is the InChIKey of 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is HWWHRQVFPIMLIX-RYVCVBLFSA-N. The full InChI is InChI=1S/C22H34N2O4S2/c1-5-18-10-19-20(29-18)6-9-28-22(19)7-8-23(15(2)11-22)12-17-13-24(14-17)21(25)16(3)30(4,26)27/h10,15-17H,5-9,11-14H2,1-4H3/t15-,16?,22+/m0/s1.
What are the key properties of 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one?
1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 454.66 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 169139971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).