1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol

C22H27F2NO2S — CID 169138518

IUPAC1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC(O)c2ccc(F)c(F)c2)[C@@H](C)C1
InChIInChI=1S/C22H27F2NO2S/c1-3-16-11-17-21(28-16)6-9-27-22(17)7-8-25(14(2)12-22)13-20(26)15-4-5-18(23)19(24)10-15/h4-5,10-11,14,20,26H,3,6-9,12-13H2,1-2H3/t14-,20?,22+/m0/s1
InChIKeyKLRRZPMVHZTGMP-ZWLMXCJASA-N
MW407.53 g/mol
LogP4.57
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol

1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol (PubChem CID 169138518) has the molecular formula C22H27F2NO2S and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol
PubChem CID169138518
Molecular FormulaC22H27F2NO2S
Molecular Weight407.53 g/mol
Exact Mass407.17
IUPAC Name1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC(O)c2ccc(F)c(F)c2)[C@@H](C)C1
InChIInChI=1S/C22H27F2NO2S/c1-3-16-11-17-21(28-16)6-9-27-22(17)7-8-25(14(2)12-22)13-20(26)15-4-5-18(23)19(24)10-15/h4-5,10-11,14,20,26H,3,6-9,12-13H2,1-2H3/t14-,20?,22+/m0/s1
InChIKeyKLRRZPMVHZTGMP-ZWLMXCJASA-N
XLogP4.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Tiemonium Iodide
CID 72142
[(6R)-1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl]methanol
CID 49798707
1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)-N,N-dimethylmethanamine
CID 25164276
2-(1'-Benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)ethanol
CID 25167288
(1'-Benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanol
CID 59419574
3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-yl)-1-thiophen-2-yl-propan-1-ol
CID 44278406
1-[(6R)-1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl]-N,N-dimethylmethanamine
CID 49798751
1'-[1-[4-(Trifluoromethyl)phenyl]ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 145989408
Tiemonium
CID 5473
1-(1-Benzothiophen-3-yl)-3-(4-morpholin-4-ylpiperidin-1-yl)propan-1-ol
CID 52952424
1'-[(2,4-Difluorophenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 134816986
Tiemonium, (S)-
CID 44225879

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol (CID 169138518) is 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol is CCc1cc2c(s1)CCO[C@@]21CCN(CC(O)c2ccc(F)c(F)c2)[C@@H](C)C1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol?
The InChIKey is KLRRZPMVHZTGMP-ZWLMXCJASA-N. The full InChI is InChI=1S/C22H27F2NO2S/c1-3-16-11-17-21(28-16)6-9-27-22(17)7-8-25(14(2)12-22)13-20(26)15-4-5-18(23)19(24)10-15/h4-5,10-11,14,20,26H,3,6-9,12-13H2,1-2H3/t14-,20?,22+/m0/s1.
What are the key properties of 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol?
1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol has a molecular weight of 407.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanol is sourced from PubChem (CID 169138518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).