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

C22H28FNO2S — CID 169138911

IUPAC2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol
SMILESCCc1cc2c(s1)CCOC21CCN(CC(O)c2ccc(F)cc2)[C@@H](C)C1
InChIInChI=1S/C22H28FNO2S/c1-3-18-12-19-21(27-18)8-11-26-22(19)9-10-24(15(2)13-22)14-20(25)16-4-6-17(23)7-5-16/h4-7,12,15,20,25H,3,8-11,13-14H2,1-2H3/t15-,20?,22?/m0/s1
InChIKeyONQMODGDMHKGGO-QGDMRXHLSA-N
MW389.54 g/mol
LogP4.44
Rot. Bonds4

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

2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 169138911) has the molecular formula C22H28FNO2S and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol
PubChem CID169138911
Molecular FormulaC22H28FNO2S
Molecular Weight389.54 g/mol
Exact Mass389.18
IUPAC Name2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol
SMILESCCc1cc2c(s1)CCOC21CCN(CC(O)c2ccc(F)cc2)[C@@H](C)C1
InChIInChI=1S/C22H28FNO2S/c1-3-18-12-19-21(27-18)8-11-26-22(19)9-10-24(15(2)13-22)14-20(25)16-4-6-17(23)7-5-16/h4-7,12,15,20,25H,3,8-11,13-14H2,1-2H3/t15-,20?,22?/m0/s1
InChIKeyONQMODGDMHKGGO-QGDMRXHLSA-N
XLogP4.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol (CID 169138911) is 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol is CCc1cc2c(s1)CCOC21CCN(CC(O)c2ccc(F)cc2)[C@@H](C)C1.
What is the InChIKey of 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol?
The InChIKey is ONQMODGDMHKGGO-QGDMRXHLSA-N. The full InChI is InChI=1S/C22H28FNO2S/c1-3-18-12-19-21(27-18)8-11-26-22(19)9-10-24(15(2)13-22)14-20(25)16-4-6-17(23)7-5-16/h4-7,12,15,20,25H,3,8-11,13-14H2,1-2H3/t15-,20?,22?/m0/s1.
What are the key properties of 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol?
2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 389.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 169138911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).